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68426-83-5 molecular structure
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(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)methanol

ChemBase ID: 798353
Molecular Formular: C10H12N2O2
Molecular Mass: 192.21448
Monoisotopic Mass: 192.08987763
SMILES and InChIs

SMILES:
C(O)c1n(c2c(n1)cc(cc2)OC)C
Canonical SMILES:
COc1ccc2c(c1)nc(n2C)CO
InChI:
InChI=1S/C10H12N2O2/c1-12-9-4-3-7(14-2)5-8(9)11-10(12)6-13/h3-5,13H,6H2,1-2H3
InChIKey:
KWQYYNACBOPARZ-UHFFFAOYSA-N

Cite this record

CBID:798353 http://www.chembase.cn/molecule-798353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-methoxy-1-methyl-1H-1,3-benzodiazol-2-yl)methanol
IUPAC Traditional name
(5-methoxy-1-methyl-1,3-benzodiazol-2-yl)methanol
Synonyms
5-methoxy-1-methyl-1h-benzimidazole-2-methanol
CAS Number
68426-83-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10980 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10980 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.987163  H Acceptors
H Donor LogD (pH = 5.5) 0.49383017 
LogD (pH = 7.4) 0.62926465  Log P 0.6313255 
Molar Refractivity 52.4713 cm3 Polarizability 21.375515 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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