7-(dimethylamino)-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 132184
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: Cc1cc(=O)[nH]c2c1ccc(c2)N(C)C
• Canonical SMILES: CN(c1ccc2c(c1)[nH]c(=O)cc2C)C
• InChI: InChI=1S/C12H14N2O/c1-8-6-12(15)13-11-7-9(14(2)3)4-5-10(8)11/h4-7H,1-3H3,(H,13,15)
• InChIKey: LHWKOWLGYNIFSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-(dimethylamino)-4-methyl-1H-quinolin-2-one
• Synonyms: Carbostyril 165; 7-二甲基氨基-4-甲基-2-羟基喹啉; 喹诺酮 165

Database IDs

• CAS Number: 26078-23-9
• EC Number: 247-444-3
• MDL Number: MFCD00051343
• PubChem SID: 162226461
• PubChem CID: 73108

CALCULATED PROPERTIES

• Acid pKa: 13.732399
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9907193
• LogD (pH = 7.4): 2.0044034
• Log P: 2.0045807
• Molar Refractivity: 63.9898 cm^3
• Polarizability: 22.812946 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter