CAS No.83255-86-1,7-bromo-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-amine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	83255-86-1
Name:	7-bromo-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,4,6,9-tetraen-5-amine
Article Data:	26

Formula:	C₅H₄BrN₅
Molecular Weight:	214.024
Synonyms:	NSC 370384;3-Bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine;
EINECS:	807-992-1
Density:	2.14 g/cm³
Melting Point:	350°C(lit.)
Boiling Point:	287.4±50.0 °C(Predicted)
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	80.48000
LogP:	1.27880

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Specification

The 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-bromo-, with the CAS registry number 83255-86-1, is also known as 3-Bromopyrazolo[5,4-d]pyrimidine-4-ylamine. This chemical's molecular formula is C₅H₄BrN₅ and molecular weight is 214.0228. What's more, both its IUPAC name and systematic name are the same which is called 3-Bromo-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Physical properties about 1H-Pyrazolo[3,4-d]pyrimidin-4-amine,3-bromo- are: (1) ACD/LogP: 0.05; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.05; (4) ACD/LogD (pH 7.4): 0.02; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 25.21; (8) ACD/KOC (pH 7.4): 23.62; (9) #H bond acceptors: 5; (10) #H bond donors: 3; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 46.84 Å²; (13) Index of Refraction: 1.851; (14) Molar Refractivity: 44.72 cm³; (15) Molar Volume: 100 cm³; (16) Surface Tension: 117.8 dyne/cm; (17) Density: 2.14 g/cm³.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1c2c(ncnc2nn1)N
(2) InChI: InChI=1/C5H4BrN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)
(3) InChIKey: GZQVGSRUUTUJNG-UHFFFAOYAN