-
Name
(5-BROMOPYRAZIN-2-YL)CARBAMIC ACID TERT-BUTYL ESTER
- EINECS
- CAS No. 914349-79-4
- Article Data4
- CAS DataBase
- Density 1.513 g/cm3
- Solubility
- Melting Point
- Formula C9H12BrN3O2
- Boiling Point 295.2 °C at 760 mmHg
- Molecular Weight 274.117
- Flash Point 132.3 °C
- Transport Information
- Appearance
- Safety
- Risk Codes 22
-
Molecular Structure
- Hazard Symbols Xn
- Synonyms (5-BROMOPYRAZIN-2-YL)CARBAMIC ACID TERT-BUTYL ESTER;(5-BROMOPYRAZINYL)CARBAMIC ACID 1,1-DIMETHYLETHYL ESTER;N-Boc-2-Amino-5-bromopyrazine;2-Amino-5-bromopyrazine, 2-BOC;CarbaMicacid,(5-broMopyrazinyl)-,1,1-diMethylethylester;2-Amino-5-bromopyrazine, 2-BOC protected;tert-Butyl (5-bromopyrazin-2-yl)carbamate, 2-Bromo-5-[(tert-butoxycarbonyl)amino]-1,4-diazine
- PSA 64.11000
- LogP 2.65910
tert-Butyl (5-bromopyrazin-2-yl)carbamate Specification
This product is an organic compound with the formula C9H12BrN3O2. The systematic name of this chemical is tert-butyl N-(5-bromopyrazin-2-yl)carbamate. With the CAS registry number 914349-79-4, it is also named as carbamic acid, N-(5-bromo-2-pyrazinyl)-, 1,1-dimethylethyl ester. In addition, the molecular weight is 274.11.
The other characteristics of tert-Butyl (5-bromopyrazin-2-yl)carbamate can be summarized as: (1)ACD/LogP: 1.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.95; (4)ACD/LogD (pH 7.4): 1.95; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 64.11 Å2; (9)Index of Refraction: 1.576; (10)Molar Refractivity: 60 cm3; (11)Molar Volume: 181 cm3; (12)Polarizability: 23.78×10-24 cm3; (13)Surface Tension: 51 dyne/cm; (14)Density: 1.513 g/cm3; (15)Flash Point: 132.3 °C; (16)Enthalpy of Vaporization: 53.49 kJ/mol; (17)Boiling Point: 295.2 °C at 760 mmHg; (18)Vapour Pressure: 0.00155 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:CC(C)(C)OC(=O)Nc1cnc(cn1)Br
2. InChI:InChI=1/C9H12BrN3O2/c1-9(2,3)15-8(14)13-7-5-11-6(10)4-12-7/h4-5H,1-3H3,(H,12,13,14)
3. InChIKey:PNYUSBALYDXDRK-UHFFFAOYAN
4. Std. InChI:InChI=1S/C9H12BrN3O2/c1-9(2,3)15-8(14)13-7-5-11-6(10)4-12-7/h4-5H,1-3H3,(H,12,13,14)
5. Std. InChIKey:PNYUSBALYDXDRK-UHFFFAOYSA-N
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