Home > Compound List > Compound details
41270-74-0 molecular structure
click picture or here to close

2-phenyl-1H-imidazole-4-carboxylic acid

ChemBase ID: 5437
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
OC(=O)c1c[nH]c(n1)c1ccccc1
Canonical SMILES:
OC(=O)c1c[nH]c(n1)c1ccccc1
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-9(12-8)7-4-2-1-3-5-7/h1-6H,(H,11,12)(H,13,14)
InChIKey:
XCAXKZJNJCKTQH-UHFFFAOYSA-N

Cite this record

CBID:5437 http://www.chembase.cn/molecule-5437.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-phenyl-1H-imidazole-4-carboxylic acid
IUPAC Traditional name
2-phenyl-1H-imidazole-4-carboxylic acid
Synonyms
2-phenyl-1H-imidazole-4-carboxylic acid
CAS Number
41270-74-0
MDL Number
MFCD06203404
MFCD00233379
PubChem SID
99444274
160968865
PubChem CID
2738139

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.2684447  H Acceptors
H Donor LogD (pH = 5.5) -0.041017357 
LogD (pH = 7.4) -1.3365194  Log P 0.26943886 
Molar Refractivity 60.9986 cm3 Polarizability 19.744452 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.83  LOG S -1.77 
Solubility (Water) 3.17e+00 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
240 - 242°C expand Show data source
Hydrophobicity(logP)
2.445 expand Show data source
Storage Warning
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

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB07803 external link
Drug information: experimental

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