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

• ChemBase ID: 802246
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1(cc2c(cc1)C(=O)CCN2)N
• Canonical SMILES: Nc1ccc2c(c1)NCCC2=O
• InChI: InChI=1S/C9H10N2O/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-2,5,11H,3-4,10H2
• InChIKey: WEZRETWSQFMEQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-1,2,3,4-tetrahydroquinolin-4-one
• IUPAC Traditional name: 7-amino-2,3-dihydro-1H-quinolin-4-one
• Synonyms: 7-AMINO-1,2,3,4-TETRAHYDROQUINOLIN-4-ONE

Database IDs

• CAS Number: 721446-41-9

CALCULATED PROPERTIES

• Acid pKa: 12.870951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7578416
• LogD (pH = 7.4): 0.7630208
• Log P: 0.7630873
• Molar Refractivity: 49.4953 cm^3
• Polarizability: 17.455017 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%