Home > Compound List > Compound details
853029-93-3 molecular structure
click picture or here to close

2-bromo-6-methoxypyridine-4-carboxylic acid

ChemBase ID: 294568
Molecular Formular: C7H6BrNO3
Molecular Mass: 232.03144
Monoisotopic Mass: 230.95310506
SMILES and InChIs

SMILES:
COc1cc(cc(Br)n1)C(=O)O
Canonical SMILES:
COc1nc(Br)cc(c1)C(=O)O
InChI:
InChI=1S/C7H6BrNO3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
InChIKey:
MSWQBBSWODQKLQ-UHFFFAOYSA-N

Cite this record

CBID:294568 http://www.chembase.cn/molecule-294568.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-methoxypyridine-4-carboxylic acid
IUPAC Traditional name
2-bromo-6-methoxypyridine-4-carboxylic acid
Synonyms
2-Bromo-6-methoxyisonicotinic acid
CAS Number
853029-93-3
MDL Number
MFCD11101033
PubChem SID
180680099
PubChem CID
11436185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11436185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5517924  H Acceptors
H Donor LogD (pH = 5.5) -0.117613144 
LogD (pH = 7.4) -1.5350443  Log P 1.8242172 
Molar Refractivity 46.399 cm3 Polarizability 17.43875 Å3
Polar Surface Area 59.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle