4-(aminomethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 273346
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N1C(=O)CC(c2c1cccc2)CN
• Canonical SMILES: NCC1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C10H12N2O/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-4,7H,5-6,11H2,(H,12,13)
• InChIKey: ZJMZHOMUFKQBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(aminomethyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(aminomethyl)-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD19369788
• PubChem SID: 164329256
• PubChem CID: 71758744

CALCULATED PROPERTIES

• Acid pKa: 13.812969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6520681
• LogD (pH = 7.4): -1.730888
• Log P: 0.33803126
• Molar Refractivity: 52.2437 cm^3
• Polarizability: 19.684221 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%