6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

• ChemBase ID: 244482
• Molecular Formular: C10H10FNO2
• Molecular Mass: 195.1903032
• Monoisotopic Mass: 195.06955679
• SMILES: C1(C(=O)O)Cc2c(NC1)ccc(c2)F
• Canonical SMILES: OC(=O)C1Cc2cc(F)ccc2NC1
• InChI: InChI=1S/C10H10FNO2/c11-8-1-2-9-6(4-8)3-7(5-12-9)10(13)14/h1-2,4,7,12H,3,5H2,(H,13,14)
• InChIKey: ZTBRMAQMEWGQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
• Synonyms: 6-fluoro-1,2,3,4-tetrahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD22060451
• PubChem SID: 164300392
• PubChem CID: 71695410

CALCULATED PROPERTIES

• Acid pKa: 3.5155945
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.034951266
• LogD (pH = 7.4): -1.66689
• Log P: 0.67228526
• Molar Refractivity: 50.4647 cm^3
• Polarizability: 18.355267 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%