3-(aminomethyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 269063
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)CN
• Canonical SMILES: NCc1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C10H14N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h5H,1-4,6,11H2,(H,12,13)
• InChIKey: XQNXXQGHSDDDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-5,6,7,8-tetrahydro-1H-quinolin-2-one
• Synonyms: 3-(aminomethyl)-1,2,5,6,7,8-hexahydroquinolin-2-one

Database IDs

• MDL Number: MFCD16070491
• PubChem SID: 164324973
• PubChem CID: 50989747

CALCULATED PROPERTIES

• Acid pKa: 11.623329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7639964
• LogD (pH = 7.4): -1.1943812
• Log P: -0.026441423
• Molar Refractivity: 53.2585 cm^3
• Polarizability: 19.941797 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%