Basic information
- Name:
7H-Pyrrolo[2,3-d]pyrimidin-4-amine,5-bromo-
- CAS No.:
22276-99-9
- Molecular Structure:
![Molecular Structure of 22276-99-9 (7H-Pyrrolo[2,3-d]pyrimidin-4-amine,5-bromo-)](http://www.lookchem.com/300w/2010/0625/22276-99-9.jpg)
- Formula:
- C6H5BrN4
- Molecular Weight:
- 213.03
- Synonyms:
- 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-;
- Density:
- 1.994 g/cm3
- Boiling Point:
- 452.6 °C at 760 mmHg
- Flash Point:
- 227.5 °C
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Specification
The 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,5-bromo-, with the CAS registry number of 22276-99-9, is also known as 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, 5-bromo-. This chemical's molecular formula is C6H5BrN4 and molecular weight is 213.03. What's more, its IUPAC name is 5-Bromo-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
Physical properties about the 7H-Pyrrolo[2,3-d]pyrimidin-4-amine,5-bromo- are: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.48; (4)ACD/LogD (pH 7.4): 0.5; (5)ACD/BCF (pH 5.5): 1.36; (6)ACD/BCF (pH 7.4): 1.41; (7)ACD/KOC (pH 5.5): 42.96; (8)ACD/KOC (pH 7.4): 44.52; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 33.95 Å2; (13)Index of Refraction: 1.823; (14)Molar Refractivity: 46.63 cm3; (15)Molar Volume: 106.7 cm3; (16)Surface Tension: 97.2 dyne/cm; (17)Density: 1.994 g/cm3; (18)Flash Point: 227.5 °C; (19)Enthalpy of Vaporization: 71.19 kJ/mol; (20)Boiling Point: 452.6 °C at 760 mmHg; (21)Vapour Pressure: 2.21E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc2c1c(ncnc1nc2)N
(2) InChI: InChI=1/C6H5BrN4/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H3,8,9,10,11)
(3) InChIKey: XBMGMUJNRRQVIR-UHFFFAOYAP
