6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 259000
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1c2c(cc(cc2)C(N)C)CCC1=O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)C(N)C
• InChI: InChI=1S/C11H14N2O/c1-7(12)8-2-4-10-9(6-8)3-5-11(14)13-10/h2,4,6-7H,3,5,12H2,1H3,(H,13,14)
• InChIKey: UTNPVXXOXLTSKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-(1-aminoethyl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-(1-aminoethyl)-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• MDL Number: MFCD11148262
• PubChem SID: 164314910
• PubChem CID: 42951956

CALCULATED PROPERTIES

• Acid pKa: 13.862888
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9443451
• LogD (pH = 7.4): -1.153646
• Log P: 1.0589623
• Molar Refractivity: 57.0781 cm^3
• Polarizability: 21.522669 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%