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

• ChemBase ID: 266108
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1(=O)Nc2c(CC1CN)cccc2
• Canonical SMILES: NCC1Cc2ccccc2NC1=O
• InChI: InChI=1S/C10H12N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6,11H2,(H,12,13)
• InChIKey: OOBQTKJLWXKQHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09895344
• PubChem SID: 164322018
• PubChem CID: 24265497

CALCULATED PROPERTIES

• Acid pKa: 13.672795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.226539
• LogD (pH = 7.4): -0.8969269
• Log P: 0.6719522
• Molar Refractivity: 52.1926 cm^3
• Polarizability: 19.684769 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.629

Product Information

• Purity: 95%