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540737-29-9

Basic Information
CAS No.: 540737-29-9
Name: 1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Article Data: 37
Cas Database
Molecular Structure:
Molecular Structure of 540737-29-9 (1-Piperidinepropanenitrile, 4-methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-β-oxo-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1))
Formula: C16H20N6O·C6H8O7
Molecular Weight: 504.50
Synonyms: 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1);CP 690500-10;Tofacitinib citrate;
EINECS: 638-826-4
Density: N/A
Melting Point: 201 °C (decomp)
Boiling Point: 585.8 °C at 760 mmHg
Flash Point: 308.1 °C
Solubility: N/A
Appearance: N/A
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 221.04000
LogP: 0.23418
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    [UNK]_; : CP-690550-10 [UNK]; (3R,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)- - oxo- 1-piperidinepropanitrile citrates; tasocitinib citrate 3-[(3R,4R)-4-methyl-3-[methyl-(7H-pyrrolo[2,3-d]pyrimidin-4- yl)amino]piperidin-1-yl]-

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Specification

The Tofacitinib citrate, with the CAS registry number 540737-29-9, is also known as 3-Piperidinamine, 1-(cyanoacetyl)-4-methyl-N-methyl-N-1H-pyrrolo[2,3-d]pyrimidin-4-yl-, (3R,4R)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1). This chemical's molecular formula is C16H20N6O·C6H8O7 and molecular weight is 504.50. What's more, its systematic name is 3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1-piperidinyl}-3-oxopropanenitrile 2-hydroxy-1,2,3-propanetricarboxylate (1:1).

Physical properties of Tofacitinib citrate are: (1)ACD/LogP: 0.275; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 7; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 78.05 Å2; (7)Flash Point: 308.1 °C; (8)Enthalpy of Vaporization: 87.51 kJ/mol; (9)Boiling Point: 585.8 °C at 760 mmHg; (10)Vapour Pressure: 1.04E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C(O)(CC(=O)O)CC(=O)O.N#CCC(=O)N3CC[C@@H](C)[C@@H](N(c1ncnc2c1ccn2)C)C3
(2)Std. InChI: InChI=1S/C16H20N6O.C6H8O7/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t11-,13+;/m1./s1
(3)Std. InChIKey: SYIKUFDOYJFGBQ-YLAFAASESA-N

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