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3156-25-0 molecular structure
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2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole

ChemBase ID: 113466
Molecular Formular: C15H14N2O
Molecular Mass: 238.28446
Monoisotopic Mass: 238.11061308
SMILES and InChIs

SMILES:
n1c([nH]c2c1cccc2)COc1ccc(cc1)C
Canonical SMILES:
Cc1ccc(cc1)OCc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C15H14N2O/c1-11-6-8-12(9-7-11)18-10-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKey:
NSQSYMQZJMZXRY-UHFFFAOYSA-N

Cite this record

CBID:113466 http://www.chembase.cn/molecule-113466.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(4-methylphenoxymethyl)-1H-1,3-benzodiazole
Synonyms
2-p-Tolyloxymethyl-1H-benzoimidazole
CAS Number
3156-25-0
MDL Number
MFCD02582711
PubChem SID
162097993
PubChem CID
699923

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1115-0052 external link Add to cart Please log in.
Data Source Data ID
PubChem 699923 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.1738405  H Acceptors
H Donor LogD (pH = 5.5) 3.343064 
LogD (pH = 7.4) 3.4118705  Log P 3.4128938 
Molar Refractivity 70.4125 cm3 Polarizability 28.572998 Å3
Polar Surface Area 37.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.364 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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