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251549-38-9

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Basic Information
CAS No.: 251549-38-9
Name: Pyrazinamine, 5-(methylthio)- (9CI)
Article Data: 10
Molecular Structure:
Molecular Structure of 251549-38-9 (Pyrazinamine, 5-(methylthio)- (9CI))
Formula: C5H7N3S
Molecular Weight: 141.197
Synonyms: Pyrazinamine,5-(methylthio)- (9CI);5-(Methylsulfanyl)pyrazin-2-amine;5-(Methylthio)pyrazin-2-amine;
Density: 1.29 g/cm3
Boiling Point: 335.861 °C at 760 mmHg
Flash Point: 156.924 °C
PSA: 77.10000
LogP: 1.36190
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Specification

The 2-Pyrazinamine,5-(methylthio)-, with the CAS registry number 251549-38-9, is also known as Pyrazinamine, 5-(methylthio)- (9CI). Its systematic name is 5-(Methylsulfanyl)pyrazin-2-amine. This chemical's molecular formula is C5H7N3S and molecular weight is 141.19. What's more, it belongs to the product category of Variousamine.

Physical properties of 2-Pyrazinamine,5-(methylthio)- are: (1)ACD/LogP: 1.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 105; (8)ACD/KOC (pH 7.4): 105; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 77.1 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 38.606 cm3; (15)Molar Volume: 109.462 cm3; (16)Polarizability: 15.305×10-24 cm3; (17)Surface Tension: 68.671 dyne/cm; (18)Density: 1.29 g/cm3; (19)Flash Point: 156.924 °C; (20)Enthalpy of Vaporization: 57.896 kJ/mol; (21)Boiling Point: 335.861 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CSC1=NC=C(N=C1)N
(2)InChI: InChI=1S/C5H7N3S/c1-9-5-3-7-4(6)2-8-5/h2-3H,1H3,(H2,6,7)
(3)InChIKey: IPBKLPYWVRTALX-UHFFFAOYSA-N