3-amino-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase ID: 114721
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: [nH]1c(=O)c(cc2c1CCCC2)N
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1N
• InChI: InChI=1S/C9H12N2O/c10-7-5-6-3-1-2-4-8(6)11-9(7)12/h5H,1-4,10H2,(H,11,12)
• InChIKey: FBEDPNPNAGUDGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09754193
• PubChem SID: 162099734
• PubChem CID: 15144836

CALCULATED PROPERTIES

• Acid pKa: 11.52307
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.081013836
• LogD (pH = 7.4): 0.08161872
• Log P: 0.08165578
• Molar Refractivity: 49.0941 cm^3
• Polarizability: 17.712164 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.779

Product Information

• Purity: 95+%