7-amino-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 55916
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: N1c2cc(N)ccc2CCC1=O
• Canonical SMILES: Nc1cc2NC(=O)CCc2cc1
• InChI: InChI=1S/C9H10N2O/c10-7-3-1-6-2-4-9(12)11-8(6)5-7/h1,3,5H,2,4,10H2,(H,11,12)
• InChIKey: KSQKSHQUEREEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-amino-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-Amino-3,4-dihydroquinolin-2(1H)-one; 7-Amino-3,4-dihydro-2(1H)-quinolinone; 7-amino-1,2,3,4-tetrahydroquinolin-2-one

Database IDs

• CAS Number: 22246-07-7
• MDL Number: MFCD06809628
• PubChem SID: 162060679
• PubChem CID: 5200242

CALCULATED PROPERTIES

• Acid pKa: 13.81339
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6769689
• LogD (pH = 7.4): 0.687556
• Log P: 0.6876929
• Molar Refractivity: 48.8863 cm^3
• Polarizability: 17.45737 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.069

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%