isopsoralen

CAS 523-50-2C11H6O3MW 186.16

isopsoralen（CAS 523-50-2）：分子式 C11H6O3、分子量 186.16；类别有机化学品。

规格参数

CAS号523-50-2

分子式C11H6O3

分子量186.16

熔点140 °C

沸点360.00 to 362.00 °C. @ 760.00 mm Hg

LogPlog Kow = 2.08

应用领域Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens

类别Organic Chemicals

用途与场景

登记用途：Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens。

采购档案

这个产品是什么

isopsoralen 是一种以碳骨架为基础的有机化合物，登记 CAS 号为 523-50-2，分子式 C11H6O3（分子量 186.16），归属于有机化学品大类化工原料。

识别信息

登记 CAS 号：523-50-2

其分子式 C11H6O3 由 11 个碳、6 个氢、3 个氧组成。

别名/同义词：isopsoralen · angelicin

所属分类：有机化学品

常见问题

isopsoralen 的 CAS 号是多少？

isopsoralen 的 CAS 登记号为 523-50-2。

isopsoralen 的分子式与分子量是多少？

分子式 C11H6O3，分子量 186.16。

isopsoralen 还有哪些别名？

别名/同义词：isopsoralen、angelicin。

isopsoralen 的登记用途是什么？

登记用途：Uses: Found in many plants traditionally used as herbal remedies、Highly fluorescent、[HSDB] Present in plants of the Umbelliferae family、Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis、[IARC]、MEDICATION、Angelicin is used as tranquilliser、sedative、or anticonvulsant. (L579)、Methods of Manufacturing: We have developed two practical one-step syntheses of 2、3-dihydro-3-hydroxy-2-hydroxyalkylbenzofurans from readily available optically pure alpha、beta-epoxy aldehydes. Electron-deficient resorcinols react with epoxy aldehydes using either Cs2CO3 in DMF or KOH、CaCl2 in MeOH to give adducts 13、16、18、20、21、and brosimacutin G (6t). Grignard reagents prepared by low-temperature halogen-metal exchange of acetoxy iodocoumarins 35d and 40 and acetoxy bromonaphthalene 41 add to epoxy aldehyde (S)-26 to complete the first syntheses of vaginidiol (7c)、vaginol (7t)、smyrindiol (8c)、xanthoarnol (8t)、and avicenol A (9t). Acid-catalyzed fragmentation of vaginidiol or vaginol provides angelicin、while that of smyrindiol or xanthoarnol affords psoralen. In both cases、the trans isomers fragment only twice as fast as the cis isomers、possibly through the intermediacy of a common benzylic cation. This may have implications for the biosynthesis of angelicin and psoralen.、General Manufacturing Information: Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins、including hematoporphyrin derivatives (HPD)、are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range.、Psoralens。

isopsoralen 属于哪个分类？

所属分类：Organic Chemicals。

PubChem 公开数据

isopsoralen（CAS 523-50-2）的公开数据库记录，列此仅供独立核对。

危险化学品分类与危害说明

Reported hazard statements	H302 (100%), H312 (90.5%), H315 (100%), H319 (100%), H332 (90.5%), H335 (97.6%), H351 (90.5%)

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

H312 (90.5%): Harmful in contact with skin [Warning Acute toxicity, dermal]

物理形态与操作说明

Solid; [MSDSonline]
Solid
White crystalline solid
Slight hay-like odor
Very slightly soluble in water (20 mg/L)
Soluble in methanol and ethanol

公开数据库收录的理化数据

沸点	360.00 to 362.00 °C. @ 760.00 mm Hg
熔点	140 °C
熔点	138 - 139.5 °C
溶解度	In water, 20 mg/L
蒸气压	0.0000224 [mmHg]
LogP	log Kow = 2.08
LogP	2.08

这个物质在各数据库里的编号

CAS Registry Number	523-50-2
PubChem CID	10658
分子式	C11H6O3
IUPAC 名称	furo[2,3-h]chromen-2-one
UNII（FDA）	CZZ080D7BD

数据库记载的用途

Found in many plants traditionally used as herbal remedies; Highly fluorescent; [HSDB] Present in plants of the Umbelliferae family; Clinically tested in combination with ultraviolet A radiation for the treatment of psoriasis; [IARC]
Angelicin is used as tranquilliser, sedative, or anticonvulsant. (L579)
Psoralens are natural furocoumarins well-known for their photosensitizing potential. Porphyrins, including hematoporphyrin derivatives (HPD), are also potent photosensitizers. ... Psoralens ... have an action spectrum in the UV-A range. /Psoralens/
Drugs used to prevent SEIZURES or reduce their severity.
Agents that are capable of inserting themselves between the successive bases in DNA, thus kinking, uncoiling or otherwise deforming it and therefore preventing its proper functioning. They are used in the study of DNA.
A traditional grouping of drugs said to have a soothing or calming effect on mood, thought, or behavior. Included here are the ANTI-ANXIETY AGENTS (minor tranquilizers), ANTIMANIC AGENTS, and the ANTIPSYCHOTIC AGENTS (major tranquilizers). These drugs act by different mechanisms and are used for different therapeutic purposes.

它在各数据库里的别名

Angelicin; 523-50-2; ISOPSORALEN; Angecin; Furo(2,3-h)coumarin; 2H-Furo[2,3-H]-1-benzopyran-2-one; Angelicin (coumarin derivative); 2H-Furo(2,3-H)-1-benzopyran-2-one; Furo(5',4':7,8)coumarin; 4-Hydroxy-5-benzofuranacrylic acid gamma-lactone; CZZ080D7BD; DTXSID00200321; 3-(4-Hydroxy-5-benzofuranyl)-2-propenoic acid gamma-lactone; Angelicin plus ultraviolet A radiation; NSC-404563; Furo[5',4':7,8]coumarin

计算机算出的分子描述符

分子量	186.16
XLogP3	2
氢键供体数	0
氢键受体数	3
可旋转键数	0
精确质量	186.031694049
单同位素质量	186.031694049
拓扑极性表面积	39.4
重原子数	14
形式电荷	0

数据库摘要

isopsoralen · CAS 523-50-2 · C11H6O3. UNII CZZ080D7BD. 沸点: 360.00 to 362.00 °C. @ 760.00 mm Hg; 熔点: 140 °C; 熔点: 138 - 139.5 °C.

数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。