7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine supplier

Name
7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
EINECS
CAS No. 859826-11-2
Density 1.33 g/cm³
Solubility
Melting Point
Formula C₁₅H₁₆ClN₃S
Boiling Point 444 °C at 760 mmHg
Molecular Weight 305.831
Flash Point 222.3 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 7-Benzyl-4-chloro-5,6,7,8-tetrahydro-2-(methylthio)pyrido[3,4-d]pyrimidine;7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;pyrido[3,4-d]pyrimidine, 4-chloro-5,6,7,8-tetrahydro-2-(methylthio)-7-(phenylmethyl)-;7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine;
PSA 54.32000
LogP 3.34810

7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Specification

The 7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine, with the CAS registry number 859826-11-2, has the systematic name of 7-benzyl-4-chloro-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine. It belongs to the product category of Chiral Chemicals. And the molecular formula of the chemical is C₁₅H₁₆ClN₃S.

The characteristics of 7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine are as followings: (1)ACD/LogP: 2.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.8; (4)ACD/LogD (pH 7.4): 2.88; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 54.32 Å²; (9)Index of Refraction: 1.66; (10)Molar Refractivity: 84.87 cm³; (11)Molar Volume: 229.7 cm³; (12)Polarizability: 33.64×10^-24cm³; (13)Surface Tension: 64.6 dyne/cm; (14)Density: 1.33 g/cm³; (15)Flash Point: 222.3 °C; (16)Enthalpy of Vaporization: 70.17 kJ/mol; (17)Boiling Point: 444 °C at 760 mmHg; (18)Vapour Pressure: 4.43E-08 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CSc1nc2c(c(n1)Cl)CCN(C2)Cc3ccccc3
(2)InChI: InChI=1/C15H16ClN3S/c1-20-15-17-13-10-19(8-7-12(13)14(16)18-15)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
(3)InChIKey: PDZGYMZCMUSHBP-UHFFFAOYAK

Product Name

7-benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

7-Benzyl-4-chloro-2-(methylthio)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Specification

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