1-(4-amino-2-methylquinolin-3-yl)ethan-1-one

• ChemBase ID: 249495
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(c(c2c(nc1C)cccc2)N)C(=O)C
• Canonical SMILES: CC(=O)c1c(C)nc2c(c1N)cccc2
• InChI: InChI=1S/C12H12N2O/c1-7-11(8(2)15)12(13)9-5-3-4-6-10(9)14-7/h3-6H,1-2H3,(H2,13,14)
• InChIKey: YFGFFNPPTDOYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-methylquinolin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-amino-2-methylquinolin-3-yl)ethanone
• Synonyms: 1-(4-amino-2-methylquinolin-3-yl)ethanone

Database IDs

• CAS Number: 71993-15-2
• MDL Number: MFCD04220752
• PubChem SID: 164305405
• PubChem CID: 672297

CALCULATED PROPERTIES

• Acid pKa: 15.98298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.096800424
• LogD (pH = 7.4): 0.9263811
• Log P: 1.6409922
• Molar Refractivity: 59.674 cm^3
• Polarizability: 23.605644 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 2.767

Product Information

• Purity: 95%