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61698-32-6 molecular structure
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[5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol

ChemBase ID: 798322
Molecular Formular: C11H12N2O2
Molecular Mass: 204.22518
Monoisotopic Mass: 204.08987763
SMILES and InChIs

SMILES:
[nH]1c(nc(c1CO)CO)c1ccccc1
Canonical SMILES:
OCc1[nH]c(nc1CO)c1ccccc1
InChI:
InChI=1S/C11H12N2O2/c14-6-9-10(7-15)13-11(12-9)8-4-2-1-3-5-8/h1-5,14-15H,6-7H2,(H,12,13)
InChIKey:
UUQQGGWZVKUCBD-UHFFFAOYSA-N

Cite this record

CBID:798322 http://www.chembase.cn/molecule-798322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol
IUPAC Traditional name
[5-(hydroxymethyl)-2-phenyl-1H-imidazol-4-yl]methanol
Synonyms
4,5-dihydroxymethyl-2-phenylimidazole
CAS Number
61698-32-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10916 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10916 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.97546  H Acceptors
H Donor LogD (pH = 5.5) 0.25652602 
LogD (pH = 7.4) 0.3449558  Log P 0.34631953 
Molar Refractivity 67.1015 cm3 Polarizability 22.31732 Å3
Polar Surface Area 69.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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