5-amino-6-(dimethylamino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one dihydrochloride

• ChemBase ID: 24221
• Molecular Formular: C11H18Cl2N4O
• Molecular Mass: 293.19282
• Monoisotopic Mass: 292.08576658
• SMILES: c12c(n(c(=O)n2C)C)cc(c(c1)N(C)C)N.Cl.Cl
• Canonical SMILES: CN(c1cc2c(cc1N)n(c(=O)n2C)C)C.Cl.Cl
• InChI: InChI=1S/C11H16N4O.2ClH/c1-13(2)8-6-10-9(5-7(8)12)14(3)11(16)15(10)4;;/h5-6H,12H2,1-4H3;2*1H
• InChIKey: FARKPQXSEWWTSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-6-(dimethylamino)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one dihydrochloride
• IUPAC Traditional name: 5-amino-6-(dimethylamino)-1,3-dimethyl-1,3-benzodiazol-2-one dihydrochloride
• Synonyms: 5-Amino-6-dimethylamino-1,3-dimethyl-1,3-dihydro-benzoimidazol-2-one dihydrochloride

Database IDs

• MDL Number: MFCD08087437
• PubChem SID: 160987528
• PubChem CID: 16495740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51048034
• LogD (pH = 7.4): 0.51447487
• Log P: 0.51452607
• Molar Refractivity: 65.3556 cm^3
• Polarizability: 23.410212 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false