CAS No.1251033-27-8,3-Bromo-1H-pyrazolo[3,4-d]pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1251033-27-8
Name:	3-Bromo-1H-pyrazolo[3,4-d]pyrimidine

Formula:	C₅H₃BrN₄
Molecular Weight:	199.0081
Synonyms:	1H-Pyrazolo[3,4-d]pyrimidine, 3-bromo-;
Density:	2.036 g/cm³
Boiling Point:	373.121 °C at 760 mmHg
Flash Point:	179.458 °C
PSA:	54.46000
LogP:	1.11540

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Specification

The 3-Bromo-1H-pyrazolo[3, 4-d]pyrimidine, with the CAS registry number 1251033-27-8, is also known as 1H-Pyrazolo[3, 4-d]pyrimidine, 3-bromo-. This chemical's molecular formula is C₅H₃BrN₄ and molecular weight is 199.0081. What's more, its systematic name is 3-Bromo-1H-pyrazolo[3, 4-d]pyrimidine.

Physical properties about 3-Bromo-1H-pyrazolo[3, 4-d]pyrimidine are: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 24.199; (6)ACD/KOC (pH 7.4): 1.073; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 54.46 Å²; (11)Index of Refraction: 1.767; (12)Molar Refractivity: 40.493 cm³; (13)Molar Volume: 97.728 cm³; (14)Polarizability: 16.052×10^-24 cm³; (15)Surface Tension: 93.201 dyne/cm; (16)Density: 2.036 g/cm³; (17)Flash Point: 179.458 °C; (18)Enthalpy of Vaporization: 59.6 kJ/mol; (19)Boiling Point: 373.121 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1c2c([nH]nc2Br)ncn1
(2) InChI: InChI=1/C5H3BrN4/c6-4-3-1-7-2-8-5(3)10-9-4/h1-2H,(H,7,8,9,10)
(3) InChIKey: OHDYDXVLQKCZRK-UHFFFAOYAL