Home > Compound List > Compound details
914637-20-2 molecular structure
click picture or here to close

4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid

ChemBase ID: 90870
Molecular Formular: C9H7N3O2
Molecular Mass: 189.17078
Monoisotopic Mass: 189.05382648
SMILES and InChIs

SMILES:
n1cn(c2ccnc(c2)C(=O)O)cc1
Canonical SMILES:
OC(=O)c1nccc(c1)n1cncc1
InChI:
InChI=1S/C9H7N3O2/c13-9(14)8-5-7(1-2-11-8)12-4-3-10-6-12/h1-6H,(H,13,14)
InChIKey:
GFUFIDWOYDZIGB-UHFFFAOYSA-N

Cite this record

CBID:90870 http://www.chembase.cn/molecule-90870.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid
IUPAC Traditional name
4-(imidazol-1-yl)pyridine-2-carboxylic acid
Synonyms
1-(2-Carboxypyridin-4-yl)-1H-imidazole
4-(1H-Imidazol-1-yl)pyridine-2-carboxylic acid 97%
4-(1H-imidazol-1-yl)pyridine-2-carboxylic acid
CAS Number
914637-20-2
914637-20-0
MDL Number
MFCD08056301
PubChem SID
162077579
PubChem CID
26967237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 26967237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9500647  H Acceptors
H Donor LogD (pH = 5.5) -2.8428245 
LogD (pH = 7.4) -2.256337  Log P -2.2986183 
Molar Refractivity 58.7337 cm3 Polarizability 18.868837 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196°C expand Show data source
Partition Coefficient
0.129 expand Show data source
Hydrophobicity(logP)
1.0 expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
Purity
95% expand Show data source
95+% 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