-
Name
4-chloro-5,6,7,8-tetrahydro-2-(methylthio)pyrido[4,3-d]pyrimidine
- EINECS
- CAS No. 944902-03-8
- Density 1.39 g/cm3
- Solubility
- Melting Point
- Formula C8H10ClN3S
- Boiling Point 372.8 °C at 760 mmHg
- Molecular Weight 215.70
- Flash Point 179.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine;4-Chloro-5,6,7,8-tetrahydro-2-(methylthio)pyrido[4,3-d]pyrimidine;pyrido[4,3-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-(methylthio)-;
- PSA 63.11000
- LogP 1.82640
4-Chloro-5,6,7,8-tetrahydro-2-(methylthio)pyrido[4,3-d]pyrimidine Specification
The 4-Chloro-5,6,7,8-tetrahydro-2-(methylthio)pyrido[4,3-d]pyrimidine, with the cas registry number 944902-03-8, has the systematic name of 4-chloro-2-methylsulfanyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine. It belongs to the category of chiral chemicals. And the molecular formula of the chemical is C8H10ClN3S.
The characteristics of this chemical are as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/LogD (pH 7.4): 0.78; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 63.11 Å2; (9)Index of Refraction: 1.633; (10)Molar Refractivity: 55.3 cm3; (11)Molar Volume: 154.8 cm3; (12)Polarizability: 21.92×10-24cm3; (13)Surface Tension: 65 dyne/cm; (14)Density: 1.39 g/cm3; (15)Flash Point: 179.3 °C; (16)Enthalpy of Vaporization: 62 kJ/mol; (17)Boiling Point: 372.8 °C at 760 mmHg; (18)Vapour Pressure: 9.37E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1nc(nc2CCNCc12)SC
(2)InChI: InChI=1/C8H10ClN3S/c1-13-8-11-6-2-3-10-4-5(6)7(9)12-8/h10H,2-4H2,1H3
(3)InChIKey: WOKOJJXVQQKKEU-UHFFFAOYAF
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