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115664-39-6 molecular structure
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3-(1H-imidazol-4-ylmethyl)-2-methylbenzoic acid

ChemBase ID: 163724
Molecular Formular: C12H12N2O2
Molecular Mass: 216.23588
Monoisotopic Mass: 216.08987763
SMILES and InChIs

SMILES:
c1c(c(c(cc1)C(=O)O)C)Cc1nc[nH]c1
Canonical SMILES:
OC(=O)c1cccc(c1C)Cc1c[nH]cn1
InChI:
InChI=1S/C12H12N2O2/c1-8-9(5-10-6-13-7-14-10)3-2-4-11(8)12(15)16/h2-4,6-7H,5H2,1H3,(H,13,14)(H,15,16)
InChIKey:
UYLYCKVCJPJDEL-UHFFFAOYSA-N

Cite this record

CBID:163724 http://www.chembase.cn/molecule-163724.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-4-ylmethyl)-2-methylbenzoic acid
IUPAC Traditional name
3-(1H-imidazol-4-ylmethyl)-2-methylbenzoic acid
Synonyms
3-(1H-Imidazol-5-ylmethyl)-2-methylbenzoic Acid
3-Carboxy Detomidine
CAS Number
115664-39-6
PubChem SID
162257859
PubChem CID
160414

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C177915 external link Add to cart
PubChem 160414 external link
Data Source Data ID Price
TRC
C177915 external link Add to cart Please log in.
Data Source Data ID
PubChem 160414 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9363334  H Acceptors
H Donor LogD (pH = 5.5) 0.69851893 
LogD (pH = 7.4) -0.11217923  Log P 0.7340578 
Molar Refractivity 60.6236 cm3 Polarizability 22.595058 Å3
Polar Surface Area 65.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C177915 external link
The major metabolite of the drug Detomidine.

REFERENCES

REFERENCES

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  • •  Salonen, J.S., et al.: Eur. J. Drug Metab. Pharmacokinet., 13, 59 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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