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73778-95-7 molecular structure
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5-amino-6-methoxy-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 18418
Molecular Formular: C10H13N3O2
Molecular Mass: 207.22912
Monoisotopic Mass: 207.10077667
SMILES and InChIs

SMILES:
c1(=O)n(c2c(n1C)cc(c(c2)N)OC)C
Canonical SMILES:
COc1cc2c(cc1N)n(c(=O)n2C)C
InChI:
InChI=1S/C10H13N3O2/c1-12-7-4-6(11)9(15-3)5-8(7)13(2)10(12)14/h4-5H,11H2,1-3H3
InChIKey:
FUANRVOPAVWOIK-UHFFFAOYSA-N

Cite this record

CBID:18418 http://www.chembase.cn/molecule-18418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-6-methoxy-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
5-amino-6-methoxy-1,3-dimethyl-1,3-benzodiazol-2-one
Synonyms
5-amino-6-methoxy-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one
5-Amino-6-methoxy-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one
CAS Number
73778-95-7
MDL Number
MFCD08056127
PubChem SID
160981725
PubChem CID
6486622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6486622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2454044  LogD (pH = 7.4) 0.24876788 
Log P 0.24881093  Molar Refractivity 57.3902 cm3
Polarizability 21.125942 Å3 Polar Surface Area 58.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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