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N-Benzyl-2-chloro-9H-purin-6-amine

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Name

N-Benzyl-2-chloro-9H-purin-6-amine

EINECS
CAS No. 39639-47-9 Density 1.495 g/cm3
Solubility Melting Point 239-241℃
Formula C12H10ClN5 Boiling Point 509.699 °C at 760 mmHg
Molecular Weight 259.6943 Flash Point 262.057 °C
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Safety Risk Codes
Molecular Structure Molecular Structure of 39639-47-9 (N-Benzyl-2-chloro-9H-purin-6-amine) Hazard Symbols
Synonyms

1H-Purin-6-amine,2-chloro-N-(phenylmethyl)- (9CI);2-Chloro-N-(phenylmethyl)-1H-purin-6-amine;6-Benzylamino-2-chloropurine;

 

N-Benzyl-2-chloro-9H-purin-6-amine Specification

The 9H-Purin-6-amine,2-chloro-N-(phenylmethyl)- is an organic compound with the formula C12H10ClN5. The systematic name of this chemical is N-benzyl-2-chloro-7H-purin-6-amine. With the CAS registry number 39639-47-9, it is also named as Benzyl-(2-chloro-9H-purin-6-yl)-amine.

Physical properties about 9H-Purin-6-amine,2-chloro-N-(phenylmethyl)- are: (1)ACD/LogP: 3.69; (2)ACD/LogD (pH 5.5): 1; (3)ACD/LogD (pH 7.4): 1; (4)ACD/BCF (pH 5.5): 7; (5)ACD/BCF (pH 7.4): 7; (6)ACD/KOC (pH 5.5): 140; (7)ACD/KOC (pH 7.4): 137; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 66.49 Å2; (12)Index of Refraction: 1.765; (13)Molar Refractivity: 71.794 cm3; (14)Molar Volume: 173.652 cm3; (15)Polarizability: 28.461×10-24cm3; (16)Surface Tension: 80.444 dyne/cm; (17)Density: 1.495 g/cm3; (18)Flash Point: 262.057 °C; (19)Enthalpy of Vaporization: 78.03 kJ/mol; (20)Boiling Point: 509.699 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(c2c(n1)ncn2)NCc3ccccc3
(2)InChI: InChI=1/C12H10ClN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)
(3)InChIKey: IJKBYBPPNNHJSF-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C12H10ClN5/c13-12-17-10(9-11(18-12)16-7-15-9)14-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,15,16,17,18)
(5)Std. InChIKey: IJKBYBPPNNHJSF-UHFFFAOYSA-N

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