The 4-Amino-2-methylsulfanyl-pyrimidine-5-carbaldehyde, with the CAS registry number 770-31-0, is also called 5-Pyrimidinecarboxaldehyde, 4-amino-2-(methylthio)-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C6H7N3OS.
The characteristics of 4-Amino-2-methylsulfanyl-pyrimidine-5-carbaldehyde are as followings: (1)ACD/LogP: 0.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 26.71; (8)ACD/KOC (pH 7.4): 26.99; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.39 Å2; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 43.57 cm3; (15)Molar Volume: 122.9 cm3; (16)Polarizability: 17.27×10-24cm3; (17)Surface Tension: 75.4 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 183.4 °C; (20)Enthalpy of Vaporization: 62.78 kJ/mol; (21)Boiling Point: 379.7 °C at 760 mmHg; (22)Vapour Pressure: 5.75E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1cnc(SC)nc1N
(2)InChI: InChI=1/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
(3)InChIKey: FGONQMFYFJRAIG-UHFFFAOYAV
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