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）：分子式 C22H28N6O8、分子量 504.5；类别 有机化学品。
| CAS号 | 540737-29-9 |
|---|---|
| 分子式 | C22H28N6O8 |
| 分子量 | 504.5 |
| 类别 | 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) 是一种以碳骨架为基础的有机化合物，登记 CAS 号为 540737-29-9，分子式 C22H28N6O8（分子量 504.5），归属于有机化学品大类化工原料。
登记 CAS 号：540737-29-9
其分子式 C22H28N6O8 由 22 个碳、28 个氢、6 个氮、8 个氧 组成。
别名/同义词：Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)
所属分类：有机化学品
Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2) 的 CAS 登记号为 540737-29-9。
分子式 C22H28N6O8，分子量 504.5。
别名/同义词：Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)。
所属分类：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)（CAS 540737-29-9）的独立参考数据，整理自公开化学数据库。
| CAS Registry Number | 540737-29-9 |
|---|---|
| PubChem CID | 10174505 |
| Molecular formula | C22H28N6O8 |
| IUPAC name | 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 |
| Molecular Weight | 504.5 |
|---|---|
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 8 |
| Exact Mass | 504.19686187 |
| Monoisotopic Mass | 504.19686187 |
| Topological Polar Surface Area | 221 |
| Heavy Atom Count | 36 |
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
| 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]
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.
数据来源：PubChem / Wikidata；与随货 COA 不一致时以 COA 为准。