5-amino-6-methoxy-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

• ChemBase ID: 24167
• Molecular Formular: C10H14ClN3O2
• Molecular Mass: 243.69006
• Monoisotopic Mass: 243.07745438
• SMILES: c12c(n(c(=O)n2C)C)cc(c(c1)OC)N.Cl
• Canonical SMILES: COc1cc2c(cc1N)n(c(=O)n2C)C.Cl
• InChI: InChI=1S/C10H13N3O2.ClH/c1-12-7-4-6(11)9(15-3)5-8(7)13(2)10(12)14;/h4-5H,11H2,1-3H3;1H
• InChIKey: SBGGEZOVGKDCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-methoxy-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
• IUPAC Traditional name: 5-amino-6-methoxy-1,3-dimethyl-1,3-benzodiazol-2-one hydrochloride
• Synonyms: 5-Amino-6-methoxy-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one hydrochloride

Database IDs

• MDL Number: MFCD09997679
• PubChem SID: 160987474
• PubChem CID: 46736001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2454044
• LogD (pH = 7.4): 0.24876788
• Log P: 0.24881093
• Molar Refractivity: 57.3902 cm^3
• Polarizability: 21.125942 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false