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332899-55-5 molecular structure
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(1-propyl-1H-1,3-benzodiazol-2-yl)methanol

ChemBase ID: 113236
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)CCC)CO
Canonical SMILES:
CCCn1c(CO)nc2c1cccc2
InChI:
InChI=1S/C11H14N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h3-6,14H,2,7-8H2,1H3
InChIKey:
URDDBBVSKFVSAT-UHFFFAOYSA-N

Cite this record

CBID:113236 http://www.chembase.cn/molecule-113236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-propyl-1H-1,3-benzodiazol-2-yl)methanol
IUPAC Traditional name
(1-propyl-1,3-benzodiazol-2-yl)methanol
Synonyms
(1-Propyl-1H-benzimidazol-2-yl)methanol
CAS Number
332899-55-5
MDL Number
MFCD01455402
PubChem SID
162097924
PubChem CID
763924

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 763924 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.974274  H Acceptors
H Donor LogD (pH = 5.5) 1.6179333 
LogD (pH = 7.4) 1.6676517  Log P 1.6683271 
Molar Refractivity 55.2807 cm3 Polarizability 22.567343 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
2.145 expand Show data source
Hydrophobicity(logP)
1.601 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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