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115664-37-4 molecular structure
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[3-(1H-imidazol-4-ylmethyl)-2-methylphenyl]methanol hydrochloride

ChemBase ID: 170210
Molecular Formular: C12H15ClN2O
Molecular Mass: 238.7133
Monoisotopic Mass: 238.08729079
SMILES and InChIs

SMILES:
c1c(c(c(cc1)CO)C)Cc1nc[nH]c1.Cl
Canonical SMILES:
OCc1cccc(c1C)Cc1c[nH]cn1.Cl
InChI:
InChI=1S/C12H14N2O.ClH/c1-9-10(3-2-4-11(9)7-15)5-12-6-13-8-14-12;/h2-4,6,8,15H,5,7H2,1H3,(H,13,14);1H
InChIKey:
JHQUAWVVRURKMP-UHFFFAOYSA-N

Cite this record

CBID:170210 http://www.chembase.cn/molecule-170210.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-imidazol-4-ylmethyl)-2-methylphenyl]methanol hydrochloride
IUPAC Traditional name
[3-(1H-imidazol-4-ylmethyl)-2-methylphenyl]methanol hydrochloride
Synonyms
3-(1H-Imidazol-5-ylmethyl)-2-methylbenzenemethanol Hydrochloride
3-(1H-Imidazol-4-ylmethyl)-2-methylbenzenemethanol Hydrochloride
3-Hydroxy Detomidine Hydrochloride
CAS Number
115664-37-4
PubChem SID
164226120
PubChem CID
71748864

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825340 external link Add to cart
PubChem 71748864 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71748864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.139925  H Acceptors
H Donor LogD (pH = 5.5) 0.7503105 
LogD (pH = 7.4) 1.5066034  Log P 1.5665574 
Molar Refractivity 60.1833 cm3 Polarizability 22.718304 Å3
Polar Surface Area 48.91 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 - H825340 external link
A metabolite of the sedative drug Detomidine.

REFERENCES

REFERENCES

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  • • Salonen, J.S., et al.: Eur. J. Drug Metab. Pharmacokinet., 17, 13 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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