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41292-65-3 molecular structure
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1H-1,3-benzodiazol-6-ol

ChemBase ID: 69600
Molecular Formular: C7H6N2O
Molecular Mass: 134.13534
Monoisotopic Mass: 134.04801282
SMILES and InChIs

SMILES:
c1nc2c([nH]1)ccc(c2)O
Canonical SMILES:
Oc1ccc2c(c1)nc[nH]2
InChI:
InChI=1S/C7H6N2O/c10-5-1-2-6-7(3-5)9-4-8-6/h1-4,10H,(H,8,9)
InChIKey:
KRKSOBREFNTJJY-UHFFFAOYSA-N

Cite this record

CBID:69600 http://www.chembase.cn/molecule-69600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1H-1,3-benzodiazol-6-ol
1H-1,3-benzodiazol-5-ol
IUPAC Traditional name
3H-1,3-benzodiazol-5-ol
1H-1,3-benzodiazol-5-ol
Synonyms
1H-1,3-benzodiazol-6-ol
5-Hydroxy-3H-benzimidazole
1H-Benzimidazol-6-ol
3H-Benzimidazol-5-ol
5-Hydroxy-1H-benzimidazole
1H-Benzimidazol-5-ol
6-Hydroxy-1H-benzimidazole
5-Hydroxybenzimidazole
1H-benzimidazol-5-ol
5-hydroxy-1H-benzimidazole
CAS Number
41292-65-3
MDL Number
MFCD02241303
MFCD09998714
PubChem SID
162035326
PubChem CID
3082533

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.132434  H Acceptors
H Donor LogD (pH = 5.5) 0.33219057 
LogD (pH = 7.4) 0.91800165  Log P 0.9559387 
Molar Refractivity 36.9494 cm3 Polarizability 15.25146 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
215 - 217°C expand Show data source
Hydrophobicity(logP)
1.614 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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
95+% expand Show data source
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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