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

• ChemBase ID: 272696
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN.Cl
• Canonical SMILES: NCc1cc2ccccc2[nH]c1=O.Cl
• InChI: InChI=1S/C10H10N2O.ClH/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13;/h1-5H,6,11H2,(H,12,13);1H
• InChIKey: HYZYWVMGFFMZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,2-dihydroquinolin-2-one hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-1H-quinolin-2-one hydrochloride
• Synonyms: 3-(aminomethyl)-1,2-dihydroquinolin-2-one hydrochloride

Database IDs

• MDL Number: MFCD19982336
• PubChem SID: 164328606
• PubChem CID: 14478042

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.1323647
• LogD (pH = 7.4): -0.5625962
• Log P: 0.6050399
• Molar Refractivity: 53.0685 cm^3
• Polarizability: 19.519255 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 13.559419
• H Acceptors: 2
• H Donor: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.236

Product Information

• Purity: 95%