Esculin hydrate

Description

Esculin hydrate · CAS 531-75-9 · C15H16O9. UNII 1Y1L18LQAF. Melting Point: 205 °C.

Identification

CAS Registry Number	531-75-9
PubChem CID	5281417
Molecular formula	C15H16O9
IUPAC name	7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
UNII (FDA)	1Y1L18LQAF

Computed Descriptors

Molecular Weight	340.28
XLogP3	-0.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	340.07943208
Monoisotopic Mass	340.07943208
Topological Polar Surface Area	146
Heavy Atom Count	24
Formal Charge	0

Physical & Chemical Properties

Melting Point	205 °C

Physical description & handling notes

• Solid
• 174 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 193.73 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 182.53 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 164.77 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
• 172.99 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Regulatory Status

GHS notification summary	100% (137 / 137)

GHS Hazard Classification

GHS notification summary	100% (137 / 137)

Documented Uses

• 2H-1-Benzopyran-2-one, 6-(.beta.-D-glucopyranosyloxy)-7-hydroxy-: ACTIVE
• As medication, esculin is sometimes used as a vasoprotective agent. Esculin is also used in a microbiology laboratory to aid in the identification of bacterial species (especially Enterococci and Listeria), as all strains of Group D Streptococci hydrolyze æsculin in 40% bile.
• Rarely, absorbed into the blood stream if used as a combination with other ingredients in suppository form. But, Applying cream or ointment form to open wound or skin may lead this drug to absorb and circulate into blood stream.
• After oral administration of esculin (100 mg/kg) for rats, plasma, urine, feces and bile samples were collected to screen metabolites. As a result, a total of 19 metabolites (10 phase I metabolites and 9 phase II metabolites) were found and identified. It was also found that after oral administration of esculin, the esculin could be metabolized to esculetin in vivo via deglycosylation, and esculetin was found in all biological samples.
• Absorption half life about 1 hour and elimination half life about 20 hours
• The main activities of Esculine focus on capillary protection, as it improves capillary permeability and fragility. It is reported to inhibit catabolic enzymes such as hyaluronidase and collagenase, thus preserving the integrity of the perivascular connective tissue. Esculine also showed good antioxidant properties, protecting triglycerides against auto-oxidation at high temperatures . The antioxidant property might as well explain some of the anti-inflammatory activity of the product, making it a suitable product

Synonyms

Esculin; 531-75-9; Esculetin 6-O-glucoside; 6,7-Dihydroxycoumarin 6-glucoside; Esculetin 6-beta-D-glucoside; 6,7-Dihydroxycoumarin-6-O-glucoside; 7-Hydroxy-6-cumarinyl-glucosid; DTXSID7045318; 6-(beta-D-Glucopyranosyloxy)-7-hydroxy-cumarin; 1Y1L18LQAF; CHEBI:4853; DTXCID5025318; NSC-26665; 7-hydroxy-2-oxo-2H-chromen-6-yl beta-D-glucopyranoside; 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one; 2H-1-Benzopyran-2-one, 6-(beta-D-glucopyranosyloxy)-7-hydroxy-

Frequently Asked Questions

What are the CAS number and molecular formula of Esculin hydrate?

CAS 531-75-9; molecular formula C15H16O9; molecular weight — g/mol.

What other names is Esculin hydrate known by?

Esculin, 531-75-9, Esculetin 6-O-glucoside, 6,7-Dihydroxycoumarin 6-glucoside, Esculetin 6-beta-D-glucoside, 6,7-Dihydroxycoumarin-6-O-glucoside.

Is Esculin hydrate classified as hazardous?

100% of GHS notifications report no hazard classification (137 of 137).

What are the key physical properties of Esculin hydrate?

Melting Point: 205 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.