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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 73778-95-7
• MDL Number: MFCD08056127
• PubChem SID: 160981725
• PubChem CID: 6486622

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