4-(aminomethyl)-1,2-dihydroquinolin-2-one hydrochloride

• ChemBase ID: 279383
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: [nH]1c(=O)cc(c2c1cccc2)CN.Cl
• Canonical SMILES: NCc1cc(=O)[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9;/h1-5H,6,11H2,(H,12,13);1H
• InChIKey: CFDUUHMVBMEEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-1H-quinolin-2-one hydrochloride
• Synonyms: 4-(aminomethyl)-1,2-dihydroquinolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD19704453
• PubChem SID: 164335293
• PubChem CID: 54595267

CALCULATED PROPERTIES

• Acid pKa: 13.764389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4497516
• LogD (pH = 7.4): -1.3294104
• Log P: 0.508884
• Molar Refractivity: 52.9934 cm^3
• Polarizability: 19.517994 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%