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Basic Information
CAS No.: 100960-20-1
Name: 2-CHLORO-N,N-DIMETHYL-9H-PURIN-6-AMINE
Molecular Structure:
Molecular Structure of 100960-20-1 (2-CHLORO-N,N-DIMETHYL-9H-PURIN-6-AMINE)
Formula: C7H8ClN5
Molecular Weight: 197.62
Synonyms: 1H-Purin-6-amine,2-chloro-N,N-dimethyl- (9CI);Adenine, 2-chloro-N6,N6-dimethyl- (6CI);2-Chloro-6-dimethylaminopurine;NSC 15415;
Density: 1.502 g/cm3
Boiling Point: 404.8 °C at 760 mmHg
Flash Point: 198.6 °C
PSA: 57.70000
LogP: 1.07230
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Specification

The 9H-Purin-6-amine,2-chloro-N,N-dimethyl-, with its CAS registry number 100960-20-1, has the systematic name of 2-chloro-N,N-dimethyl-7H-purin-6-amine. And it has the molecular formula of C7H8ClN5 and the molecular weight of 197.62. Besides, it belongs to the product categories which include Biphenyl Derivatives.

The characteristics of 9H-Purin-6-amine,2-chloro-N,N-dimethyl- are as follows: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.5; (4)ACD/LogD (pH 7.4): 1.5; (5)ACD/BCF (pH 5.5): 8.11; (6)ACD/BCF (pH 7.4): 8.06; (7)ACD/KOC (pH 5.5): 155.66; (8)ACD/KOC (pH 7.4): 154.58; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 46.84 Å2; (13)Index of Refraction: 1.721; (14)Molar Refractivity: 52.01 cm3; (15)Molar Volume: 131.4 cm3; (16)Polarizability: 20.61×10-24cm3; (17)Surface Tension: 78.2 dyne/cm; (18)Density: 1.502 g/cm3; (19)Flash Point: 198.6 °C; (20)Enthalpy of Vaporization: 65.64 kJ/mol; (21)Boiling Point: 404.8 °C at 760 mmHg; (22)Vapour Pressure: 9.16E-07 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Clc1nc(c2c(n1)ncn2)N(C)C
(2)InChI:InChI=1/C7H8ClN5/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H,9,10,11,12)
(3)InChIKey:BJAYANZFEQNNDV-UHFFFAOYAS
(4)Std. InChI:InChI=1S/C7H8ClN5/c1-13(2)6-4-5(10-3-9-4)11-7(8)12-6/h3H,1-2H3,(H,9,10,11,12)
(5)Std. InChIKey:BJAYANZFEQNNDV-UHFFFAOYSA-N