7-amino-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 256299
• Molecular Formular: C9H9FN2O
• Molecular Mass: 180.1789632
• Monoisotopic Mass: 180.06989114
• SMILES: N1c2cc(c(cc2CCC1=O)F)N
• Canonical SMILES: O=C1CCc2c(N1)cc(c(c2)F)N
• InChI: InChI=1S/C9H9FN2O/c10-6-3-5-1-2-9(13)12-8(5)4-7(6)11/h3-4H,1-2,11H2,(H,12,13)
• InChIKey: LOGRSEJIKKBLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-amino-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-amino-6-fluoro-3,4-dihydroquinolin-2(1H)-one

Database IDs

• MDL Number: MFCD10686840
• PubChem SID: 164312209
• PubChem CID: 12040822

CALCULATED PROPERTIES

• Acid pKa: 14.042399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.83026725
• LogD (pH = 7.4): 0.83039314
• Log P: 0.83039486
• Molar Refractivity: 49.1027 cm^3
• Polarizability: 17.175613 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%