CAS No.91719-61-8,BENZYL-(2-METHYLSULFANYL-PYRIMIDIN-4-YL)-AMINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	91719-61-8
Name:	BENZYL-(2-METHYLSULFANYL-PYRIMIDIN-4-YL)-AMINE
Article Data:	2

Formula:	C₁₂H₁₃N₃S
Molecular Weight:	231.321
Synonyms:	Pyrimidine,4-(benzylamino)-2-(methylthio)- (7CI);
EINECS:	205-525-8
Density:	1.21 g/cm³
Boiling Point:	404.3 °C at 760 mmHg
Flash Point:	198.3 °C
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	63.11000
LogP:	2.88360

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Specification

The N-Benzyl-2-(methylthio)pyrimidin-4-amine is an organic compound with the formula C₁₂H₁₃N₃S. The systematic name of this chemical is 4-pyrimidinamine, 2-(methylthio)-N-(phenylmethyl)-. With the CAS registry number 91719-61-8, it is also named as N-Benzyl-2-(methylsulfanyl)pyrimidin-4-amine.

Physical properties about N-Benzyl-2-(methylthio)pyrimidin-4-amine are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.82; (3)ACD/LogD (pH 7.4): 1.92; (4)ACD/BCF (pH 5.5): 13.48; (5)ACD/BCF (pH 7.4): 16.92; (6)ACD/KOC (pH 5.5): 209.86; (7)ACD/KOC (pH 7.4): 263.31; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 63.11 Å²; (12)Index of Refraction: 1.632; (13)Molar Refractivity: 67.97 cm³; (14)Molar Volume: 190.3 cm³; (15)Polarizability: 26.94×10^-24cm³; (16)Surface Tension: 58.9 dyne/cm; (17)Density: 1.21 g/cm³; (18)Flash Point: 198.3 °C; (19)Enthalpy of Vaporization: 65.57 kJ/mol; (20)Boiling Point: 404.3 °C at 760 mmHg; (21)Vapour Pressure: 9.56E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CSc1nccc(n1)NCc2ccccc2
(2)InChI: InChI=1/C12H13N3S/c1-16-12-13-8-7-11(15-12)14-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14,15)
(3)InChIKey: XKXIAFTYXCCCQG-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C12H13N3S/c1-16-12-13-8-7-11(15-12)14-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,13,14,15)
(5)Std. InChIKey: XKXIAFTYXCCCQG-UHFFFAOYSA-N