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906805-42-3

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Basic Information
CAS No.: 906805-42-3
Name: Pyrazinecarboxamide, 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]- (9CI)
Molecular Structure:
Molecular Structure of 906805-42-3 (Pyrazinecarboxamide, 3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]- (9CI))
Formula: C23H31Cl2N7O
Molecular Weight: 492.44
Synonyms: Pyrazinecarboxamide,3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]-(9CI);
Density: 1.327 g/cm3
Boiling Point: 628.202 °C at 760 mmHg
Flash Point: 333.725 °C
PSA: 104.61000
LogP: 4.25200
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Specification

The 2-Pyrazinecarboxamide,3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]-, with the CAS registry number 906805-42-3, is also known as 3-Amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)Methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]-. This chemical's molecular formula is C23H31Cl2N7O and molecular weight is 492.44. What's more, its systematic name is called 3-Amino-6-chloro-5-{(3S)-4-[1-(4-chlorobenzyl)-4-piperidinyl]-3-ethyl-1-piperazinyl}-2-pyrazinecarboxamide.

Physical properties about 2-Pyrazinecarboxamide,3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]-4-piperidinyl]-3-ethyl-1-piperazinyl]- are: (1)ACD/LogP: 7.396; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.36; (4)ACD/LogD (pH 7.4): 6.38; (5)ACD/BCF (pH 5.5): 225.46; (6)ACD/BCF (pH 7.4): 23502.30; (7)ACD/KOC (pH 5.5): 230.46; (8)ACD/KOC (pH 7.4): 24023.79; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 104.61 Å2; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 132.325 cm3; (15)Molar Volume: 371.134 cm3; (16)Polarizability: 52.458×10-24cm3; (17)Surface Tension: 61.841 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 333.725 °C; (20)Enthalpy of Vaporization: 92.957 kJ/mol; (21)Boiling Point: 628.202 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)CN4CCC(N3[C@H](CN(c2nc(N)c(nc2Cl)C(=O)N)CC3)CC)CC4
(2) InChI: InChI=1S/C23H31Cl2N7O/c1-2-17-14-31(23-20(25)28-19(22(27)33)21(26)29-23)11-12-32(17)18-7-9-30(10-8-18)13-15-3-5-16(24)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,26,29)(H2,27,33)/t17-/m0/s1
(3) InChIKey: UYDYJFWSPRQEAX-KRWDZBQOSA-N