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116040-91-6 molecular structure
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3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol

ChemBase ID: 19331
Molecular Formular: C11H14N2O
Molecular Mass: 190.24166
Monoisotopic Mass: 190.11061308
SMILES and InChIs

SMILES:
n1c(n(c2c1cccc2)C)CCCO
Canonical SMILES:
OCCCc1nc2c(n1C)cccc2
InChI:
InChI=1S/C11H14N2O/c1-13-10-6-3-2-5-9(10)12-11(13)7-4-8-14/h2-3,5-6,14H,4,7-8H2,1H3
InChIKey:
DFIWBBQMDHDFAS-UHFFFAOYSA-N

Cite this record

CBID:19331 http://www.chembase.cn/molecule-19331.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1-methyl-1H-1,3-benzodiazol-2-yl)propan-1-ol
IUPAC Traditional name
3-(1-methyl-1,3-benzodiazol-2-yl)propan-1-ol
Synonyms
3-(1-methyl-1H-benzimidazol-2-yl)propan-1-ol
3-(1-Methyl-1H-benzoimidazol-2-yl)-propan-1-ol
3-(1-methyl-1H-benzimidazol-2-yl)-1-propanol
CAS Number
116040-91-6
MDL Number
MFCD01050196
PubChem SID
160982638
PubChem CID
4585215

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4585215 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.95817  H Acceptors
H Donor LogD (pH = 5.5) 0.72528654 
LogD (pH = 7.4) 1.2973046  Log P 1.3146707 
Molar Refractivity 55.4625 cm3 Polarizability 22.48765 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.921 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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