CAS No.35808-68-5,4-Chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	35808-68-5
Name:	4-Chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine
Article Data:	9

Formula:	C₇H₆ClN₃
Molecular Weight:	167.5956
Synonyms:	1H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl- (9CI);NSC 344519;4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine;
EINECS:	205-525-8
Density:	1.438 g/cm³
Boiling Point:	329.2 °C at 760 mmHg
Flash Point:	182.9 °C
PSA:	41.57000
LogP:	1.91970

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Specification

The 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl-, with the CAS registry number 35808-68-5, has the systematic name and IUPAC name of 4-chloro-6-methyl-7H-pyrrolo[2,3-d]pyrimidine. And the molecular formula of the chemical is C₇H₆ClN₃.

The characteristics of 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-6-methyl- are as followings: (1)ACD/LogP: 0.84; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 2.54; (6)ACD/BCF (pH 7.4): 2.54; (7)ACD/KOC (pH 5.5): 67.86; (8)ACD/KOC (pH 7.4): 67.87; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 30.71 Å²; (13)Index of Refraction: 1.687; (14)Molar Refractivity: 44.43 cm³; (15)Molar Volume: 116.5 cm³; (16)Polarizability: 17.61×10^-24cm³; (17)Surface Tension: 66.2 dyne/cm; (18)Density: 1.438 g/cm³; (19)Flash Point: 182.9 °C; (20)Enthalpy of Vaporization: 54.9 kJ/mol; (21)Boiling Point: 329.2 °C at 760 mmHg; (22)Vapour Pressure: 0.000345 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc1ncnc2c1cc(n2)C
(2)InChI: InChI=1/C7H6ClN3/c1-4-2-5-6(8)9-3-10-7(5)11-4/h2-3H,1H3,(H,9,10,11)
(3)InChIKey: PGQJBJDESGAJSO-UHFFFAOYAV