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848694-32-6

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Basic Information
CAS No.: 848694-32-6
Name: 4-Bromo-7H-pyrrolo [2,3-d]pyrimidin-2-ylamine
Molecular Structure:
Molecular Structure of 848694-32-6 (4-Bromo-7H-pyrrolo [2,3-d]pyrimidin-2-ylamine)
Formula: C6H5BrN4
Molecular Weight: 213.0347
Synonyms: 4-BROMO-7H-PYRROLO [2,3-D]PYRIMIDIN-2-YLAMINE;4-broMo-7H-pyrrolo[2,3-d]pyriMidin-2-aMine
Density: 1.995 g/cm3
PSA: 67.59000
LogP: 1.88380
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Specification

The 4-Bromo-7H-pyrrolo [2,3-d]pyrimidin-2-ylamine, with the CAS registry number of 848694-32-6, is also known as 7H-Pyrrolo[2,3-d]pyrimidin-2-amine, 4-bromo-. Its molecular formula is C6H5BrN4 and molecular weight is 213.0347. What's more, its systematic name is 4-Bromo-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Physical properties about the 4-Bromo-7H-pyrrolo [2,3-d]pyrimidin-2-ylamine are: (1)ACD/LogP: 2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41; (8)ACD/KOC (pH 7.4): 42; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 67.59 Å2; (13)Index of Refraction: 1.824; (14)Molar Refractivity: 46.637 cm3; (15)Molar Volume: 106.784 cm3; (16)Surface Tension: 97.25 dyne/cm; (17)Density: 1.995 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: Nc2nc1nccc1c(Br)n2
(2) InChI: InChI=1/C6H5BrN4/c7-4-3-1-2-9-5(3)11-6(8)10-4/h1-2H,(H3,8,9,10,11)
(3) InChIKey: LNHBUZIEWGLSMI-UHFFFAOYAF