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871269-03-3 molecular structure
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5-bromo-2-acetamidopyridine-4-carboxylic acid

ChemBase ID: 90012
Molecular Formular: C8H7BrN2O3
Molecular Mass: 259.05678
Monoisotopic Mass: 257.96400409
SMILES and InChIs

SMILES:
n1c(cc(c(c1)Br)C(=O)O)NC(=O)C
Canonical SMILES:
CC(=O)Nc1ncc(c(c1)C(=O)O)Br
InChI:
InChI=1S/C8H7BrN2O3/c1-4(12)11-7-2-5(8(13)14)6(9)3-10-7/h2-3H,1H3,(H,13,14)(H,10,11,12)
InChIKey:
CLUSCTBEWDBHAY-UHFFFAOYSA-N

Cite this record

CBID:90012 http://www.chembase.cn/molecule-90012.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-acetamidopyridine-4-carboxylic acid
IUPAC Traditional name
5-bromo-2-acetamidopyridine-4-carboxylic acid
Synonyms
2-ACETAMIDO-5-BROMOISONICOTINIC ACID
2-Acetamido-5-bromopyridine-4-carboxylic acid
2-Acetamido-5-bromoisonicotinic acid 96%
CAS Number
871269-03-3
MDL Number
MFCD07363802
PubChem SID
162076867
PubChem CID
7210831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7210831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.482943  H Acceptors
H Donor LogD (pH = 5.5) -0.99450415 
LogD (pH = 7.4) -2.366494  Log P 1.0140768 
Molar Refractivity 53.9566 cm3 Polarizability 19.774136 Å3
Polar Surface Area 79.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
258-262°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source
Purity
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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