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914349-79-4 molecular structure
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tert-butyl N-(5-bromopyrazin-2-yl)carbamate

ChemBase ID: 66547
Molecular Formular: C9H12BrN3O2
Molecular Mass: 274.11448
Monoisotopic Mass: 273.01128864
SMILES and InChIs

SMILES:
c1(cnc(cn1)Br)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(Nc1ncc(nc1)Br)OC(C)(C)C
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)
InChIKey:
PNYUSBALYDXDRK-UHFFFAOYSA-N

Cite this record

CBID:66547 http://www.chembase.cn/molecule-66547.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-bromopyrazin-2-yl)carbamate
IUPAC Traditional name
tert-butyl N-(5-bromopyrazin-2-yl)carbamate
Synonyms
tert-Butyl (5-bromopyrazin-2-yl)carbamate
2-Bromo-5-[(tert-butoxycarbonyl)amino]-1,4-diazine
2-Amino-5-bromopyrazine, 2-BOC protected
N-Boc-2-Amino-5-bromopyrazine
tert-Butyl (5-broMopyrazin-2-yl)carbaMate
CAS Number
914349-79-4
MDL Number
MFCD08275683
PubChem SID
162032285
PubChem CID
44119665

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.555181  H Acceptors
H Donor LogD (pH = 5.5) 2.0175943 
LogD (pH = 7.4) 2.0175915  Log P 2.0175943 
Molar Refractivity 60.8149 cm3 Polarizability 22.676928 Å3
Polar Surface Area 64.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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