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MFCD20691260 molecular structure
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5-amino-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 71249
Molecular Formular: C8H9N3O
Molecular Mass: 163.17656
Monoisotopic Mass: 163.07456192
SMILES and InChIs

SMILES:
c1(=O)n(c2c([nH]1)cc(cc2)N)C
Canonical SMILES:
Nc1ccc2c(c1)[nH]c(=O)n2C
InChI:
InChI=1S/C8H9N3O/c1-11-7-3-2-5(9)4-6(7)10-8(11)12/h2-4H,9H2,1H3,(H,10,12)
InChIKey:
MHEBKJBEJUTXJQ-UHFFFAOYSA-N

Cite this record

CBID:71249 http://www.chembase.cn/molecule-71249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-amino-1-methyl-3H-1,3-benzodiazol-2-one
Synonyms
5-Amino-1-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
MDL Number
MFCD20691260
PubChem SID
162036839
PubChem CID
15508437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15508437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.886169  H Acceptors
H Donor LogD (pH = 5.5) 0.3579488 
LogD (pH = 7.4) 0.36143678  Log P 0.3614828 
Molar Refractivity 47.8111 cm3 Polarizability 16.752247 Å3
Polar Surface Area 58.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222 - 224 °C expand Show data source
222-224°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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