Home > Compound List > Compound details
16042-25-4 molecular structure
click picture or here to close

1H-imidazole-2-carboxylic acid

ChemBase ID: 24691
Molecular Formular: C4H4N2O2
Molecular Mass: 112.08676
Monoisotopic Mass: 112.02727738
SMILES and InChIs

SMILES:
c1(ncc[nH]1)C(=O)O
Canonical SMILES:
OC(=O)c1ncc[nH]1
InChI:
InChI=1S/C4H4N2O2/c7-4(8)3-5-1-2-6-3/h1-2H,(H,5,6)(H,7,8)
InChIKey:
KYWMCFOWDYFYLV-UHFFFAOYSA-N

Cite this record

CBID:24691 http://www.chembase.cn/molecule-24691.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-imidazole-2-carboxylic acid
IUPAC Traditional name
1H-imidazole-2-carboxylic acid
Synonyms
2-Carboxy-1H-imidazole
1H-Imidazole-2-carboxylic acid
2-Imidazolecarboxylic acid
CAS Number
16042-25-4
MDL Number
MFCD00270816
PubChem SID
160987998
PubChem CID
574321

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.21420778  H Acceptors
H Donor LogD (pH = 5.5) -1.4318396 
LogD (pH = 7.4) -2.0827372  Log P -1.411554 
Molar Refractivity 25.7462 cm3 Polarizability 9.6092615 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>200°C expand Show data source
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
97% 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