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13569-97-6 molecular structure
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4-(1H-imidazol-4-yl)benzoic acid

ChemBase ID: 90859
Molecular Formular: C10H8N2O2
Molecular Mass: 188.18272
Monoisotopic Mass: 188.05857751
SMILES and InChIs

SMILES:
n1c[nH]cc1c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)c1c[nH]cn1
InChI:
InChI=1S/C10H8N2O2/c13-10(14)8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H,(H,11,12)(H,13,14)
InChIKey:
AKDWVSRIPFDSCD-UHFFFAOYSA-N

Cite this record

CBID:90859 http://www.chembase.cn/molecule-90859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-4-yl)benzoic acid
IUPAC Traditional name
4-(1H-imidazol-4-yl)benzoic acid
Synonyms
4-(4-Carboxyphenyl)-1H-imidazole
4-(1H-Imidazol-4-yl)benzoic acid 95%
CAS Number
13569-97-6
MDL Number
MFCD08056298
PubChem SID
162077568
PubChem CID
18617688

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR6239 external link Add to cart Please log in.
Data Source Data ID
PubChem 18617688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8920252  H Acceptors
H Donor LogD (pH = 5.5) 0.20133922 
LogD (pH = 7.4) -1.0909568  Log P 0.29811797 
Molar Refractivity 51.0332 cm3 Polarizability 20.413017 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
308°C expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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