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Basic Information
CAS No.: 784150-41-0
Name: 6-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE
Molecular Structure:
Molecular Structure of 784150-41-0 (6-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE)
Formula: C6H3BrClN3
Molecular Weight: 232.467
Synonyms: 1H-Pyrrolo[2,3-d]pyrimidine,6-bromo-4-chloro- (9CI);7H-pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro-;6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;
Density: 1.996 g/cm3
PSA: 41.57000
LogP: 2.37380
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  • 6-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE CAS No.784150-41-0

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  • 6-BROMO-4-CHLORO-7H-PYRROLO[2,3-D]PYRIMIDINE

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Specification

The 6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine, with the CAS registry number 784150-41-0, is also called 7H-pyrrolo[2,3-d]pyrimidine, 6-bromo-4-chloro-. It belongs to the product category of Chiral Chemicals. And the molecular formula of the chemical is C6H3BrClN3.

The characteristics of 6-Bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine are as followings: (1)ACD/LogP: 1.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.15; (4)ACD/LogD (pH 7.4): 1.14; (5)#H bond acceptors: 3; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 0; (8)Polar Surface Area: 41.57 Å2; (9)Index of Refraction: 1.746; (10)Molar Refractivity: 47.29 cm3; (11)Molar Volume: 116.4 cm3; (12)Polarizability: 18.74×10-24cm3; (13)Surface Tension: 77.3 dyne/cm; (14)Density: 1.996 g/cm3.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: c1c2c([nH]c1Br)ncnc2Cl
(2)InChI: InChI=1/C6H3BrClN3/c7-4-1-3-5(8)9-2-10-6(3)11-4/h1-2H,(H,9,10,11)
(3)InChIKey: NJPXMLQSSKQIJH-UHFFFAOYAG