Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) (CAS 540737-29-9) — formula C22H28N6O8, molecular weight 504.5; category organic chemicals.
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) is a carbon-based organic compound with CAS registry number 540737-29-9 and molecular formula C22H28N6O8 (molecular weight 504.5), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 540737-29-9
Its molecular formula C22H28N6O8 comprises 22 C, 28 H, 6 N, 8 O atoms.
Also known as: Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)
Category: organic chemicals
The CAS registry number of Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) is 540737-29-9.
Molecular formula C22H28N6O8, molecular weight 504.5.
It is also registered under: Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2).
Category: Organic Chemicals.
Public-database records for Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) (CAS 540737-29-9), reproduced here for independent cross-checking.
| Reported hazard statements | H302 (97%), H360 (90.9%) |
|---|
H302 (97%): Harmful if swallowed [Warning Acute toxicity, oral]
H360 (90.9%): May damage fertility or the unborn child [Danger Reproductive toxicity]
| CAS Registry Number | 540737-29-9 |
|---|---|
| PubChem CID | 10174505 |
| 分子式 | C22H28N6O8 |
| IUPAC 名称 | 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile |
| UNII（FDA） | O1FF4DIV0D |
Tofacitinib citrate; 540737-29-9; Tasocitinib citrate; Xeljanz; CP-690550 citrate; Xeljanz Xr; Tasocitinib monocitrate; CP-690550-10; CP-690,550-10; O1FF4DIV0D; Tofacitinib monocitrate; CHEBI:71197; DTXSID80202404; RefChem:56139; DTXCID40124895; Tofacitinib (CP-690550) Citrate
| 分子量 | 504.5 |
|---|---|
| 氢键供体数 | 5 |
| 氢键受体数 | 12 |
| 可旋转键数 | 8 |
| 精确质量 | 504.19686187 |
| 单同位素质量 | 504.19686187 |
| 拓扑极性表面积 | 221 |
| 重原子数 | 36 |
| 形式电荷 | 0 |
| 复杂度 | 716 |
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) · CAS 540737-29-9 · C22H28N6O8. UNII O1FF4DIV0D.
Source: PubChem / Wikidata; the batch COA governs where values differ.
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