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150956-59-5 molecular structure
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6-methyl-1H-1,3-benzodiazol-5-ol

ChemBase ID: 77780
Molecular Formular: C8H8N2O
Molecular Mass: 148.16192
Monoisotopic Mass: 148.06366289
SMILES and InChIs

SMILES:
n1c[nH]c2c1cc(c(c2)C)O
Canonical SMILES:
Oc1cc2nc[nH]c2cc1C
InChI:
InChI=1S/C8H8N2O/c1-5-2-6-7(3-8(5)11)10-4-9-6/h2-4,11H,1H3,(H,9,10)
InChIKey:
OGWAVYOQIIYPHZ-UHFFFAOYSA-N

Cite this record

CBID:77780 http://www.chembase.cn/molecule-77780.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-1H-1,3-benzodiazol-5-ol
IUPAC Traditional name
6-methyl-1H-1,3-benzodiazol-5-ol
Synonyms
6-Methyl-1H-benzoimidazol-5-ol
5-Hydroxy-6-methyl-1H-benzimidazole
CAS Number
150956-59-5
PubChem SID
162042648
PubChem CID
192500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15980 external link Add to cart Please log in.
Data Source Data ID
PubChem 192500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.430098  H Acceptors
H Donor LogD (pH = 5.5) 0.74612474 
LogD (pH = 7.4) 1.4158443  Log P 1.4693601 
Molar Refractivity 41.9906 cm3 Polarizability 17.016634 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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