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

ChemBase ID: 30555
Molecular Formular: C8H9N3O
Molecular Mass: 163.17656
Monoisotopic Mass: 163.07456192
SMILES and InChIs

SMILES:
c1(=O)[nH]c2c([nH]1)cc(c(c2)N)C
Canonical SMILES:
O=c1[nH]c2c([nH]1)cc(c(c2)N)C
InChI:
InChI=1S/C8H9N3O/c1-4-2-6-7(3-5(4)9)11-8(12)10-6/h2-3H,9H2,1H3,(H2,10,11,12)
InChIKey:
ZCXIPVIGYBHUTQ-UHFFFAOYSA-N

Cite this record

CBID:30555 http://www.chembase.cn/molecule-30555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-amino-6-methyl-1,3-dihydro-1,3-benzodiazol-2-one
Synonyms
5-Amino-6-methylbenzimidazolone
5-amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one
5-Amino-6-methyl-1,3-dihydro-benzoimidazol-2-one
5-Amino-6-methyl-2-benzimidazolone
CAS Number
67014-36-2
MDL Number
MFCD02684428
PubChem SID
160993862
PubChem CID
352271

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.04435  H Acceptors
H Donor LogD (pH = 5.5) 0.82723343 
LogD (pH = 7.4) 0.8298701  Log P 0.8299048 
Molar Refractivity 49.7364 cm3 Polarizability 16.67794 Å3
Polar Surface Area 67.15 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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