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

• ChemBase ID: 811021
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(cc2c(cc1)CC(C(=O)N2)N)Cl
• Canonical SMILES: O=C1Nc2cc(Cl)ccc2CC1N
• InChI: InChI=1S/C9H9ClN2O/c10-6-2-1-5-3-7(11)9(13)12-8(5)4-6/h1-2,4,7H,3,11H2,(H,12,13)
• InChIKey: JFSYTKHSFPNCAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-7-chloro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 3-amino-7-chloro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 3-AMINO-7-CHLORO-3,4-DIHYDROQUINOLIN-2(1H)-ONE

Database IDs

• CAS Number: 56433-13-7

CALCULATED PROPERTIES

• Acid pKa: 12.838506
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1963913
• LogD (pH = 7.4): 0.4976778
• Log P: 1.1427158
• Molar Refractivity: 52.1404 cm^3
• Polarizability: 19.727667 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%