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67014-36-2 molecular structure
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5-amino-6-methyl-2H-1,3-benzodiazol-2-one

ChemBase ID: 66763
Molecular Formular: C8H7N3O
Molecular Mass: 161.16068
Monoisotopic Mass: 161.05891186
SMILES and InChIs

SMILES:
C1(=O)N=c2c(=N1)cc(c(c2)N)C
Canonical SMILES:
O=C1N=c2c(=N1)cc(c(c2)N)C
InChI:
InChI=1S/C8H7N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3
InChIKey:
MEVPRMYSNBGYJU-UHFFFAOYSA-N

Cite this record

CBID:66763 http://www.chembase.cn/molecule-66763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-6-methyl-2H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-amino-6-methyl-1,3-benzodiazol-2-one
Synonyms
5-Amino-6-methyl-2-benzimidazolone
5-amino-6-methylbenzimidazolone
CAS Number
67014-36-2
PubChem SID
162032499
PubChem CID
18704058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18704058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.058901493  LogD (pH = 7.4) 0.058901496 
Log P 0.058901496  Molar Refractivity 46.0676 cm3
Polarizability 16.20613 Å3 Polar Surface Area 67.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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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