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151055-79-7 molecular structure
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[3-(1H-imidazol-1-ylmethyl)phenyl]methanol

ChemBase ID: 92576
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
n1cn(cc1)Cc1cc(ccc1)CO
Canonical SMILES:
OCc1cccc(c1)Cn1cncc1
InChI:
InChI=1S/C11H12N2O/c14-8-11-3-1-2-10(6-11)7-13-5-4-12-9-13/h1-6,9,14H,7-8H2
InChIKey:
TXQZIKDWFOLTSC-UHFFFAOYSA-N

Cite this record

CBID:92576 http://www.chembase.cn/molecule-92576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(1H-imidazol-1-ylmethyl)phenyl]methanol
IUPAC Traditional name
[3-(imidazol-1-ylmethyl)phenyl]methanol
Synonyms
[3-(1H-imidazol-1-ylmethyl)phenyl]methanol
[3-(1H-Imidazol-1-ylmethyl)phenyl]methanol 97%
CAS Number
151055-79-7
MDL Number
MFCD08271918
PubChem SID
162079274
PubChem CID
10397593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10397593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.019621  H Acceptors
H Donor LogD (pH = 5.5) 0.50741196 
LogD (pH = 7.4) 0.97201097  Log P 1.0355752 
Molar Refractivity 55.338 cm3 Polarizability 20.95018 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
77.5-81°C expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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