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Name |
N-Benzyl-2-(methylthio)pyrimidin-4-amine |
EINECS | 205-525-8 |
CAS No. | 91719-61-8 | Density | 1.21 g/cm3 |
PSA | 63.11000 | LogP | 2.88360 |
Solubility | N/A | Melting Point |
N/A |
Formula | C12H13N3S | Boiling Point | 404.3 °C at 760 mmHg |
Molecular Weight | 231.321 | Flash Point | 198.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 26-36/37/39 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Pyrimidine,4-(benzylamino)-2-(methylthio)- (7CI); |
Article Data | 2 |
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