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300706-95-0 molecular structure
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[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methanol

ChemBase ID: 113237
Molecular Formular: C11H12N2O
Molecular Mass: 188.22578
Monoisotopic Mass: 188.09496301
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)CC=C)CO
Canonical SMILES:
C=CCn1c(CO)nc2c1cccc2
InChI:
InChI=1S/C11H12N2O/c1-2-7-13-10-6-4-3-5-9(10)12-11(13)8-14/h2-6,14H,1,7-8H2
InChIKey:
WCFBNPLGHKARRT-UHFFFAOYSA-N

Cite this record

CBID:113237 http://www.chembase.cn/molecule-113237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methanol
IUPAC Traditional name
[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methanol
Synonyms
(1-Allyl-1H-benzoimidazol-2-yl)-methanol
(1-allyl-1H-benzimidazol-2-yl)methanol
CAS Number
300706-95-0
MDL Number
MFCD00964478
PubChem SID
162098338
PubChem CID
718196

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 718196 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.970181  H Acceptors
H Donor LogD (pH = 5.5) 1.4733852 
LogD (pH = 7.4) 1.5196213  Log P 1.5202466 
Molar Refractivity 55.1708 cm3 Polarizability 22.416073 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
1.852 expand Show data source
Hydrophobicity(logP)
1.317 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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