1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylic acid

• ChemBase ID: 53750
• Molecular Formular: C13H15FN2O4
• Molecular Mass: 282.2676032
• Monoisotopic Mass: 282.10158519
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)cc(c(c1)F)C
• Canonical SMILES: OC(=O)C1CCN(CC1)c1cc(C)c(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C13H15FN2O4/c1-8-6-11(12(16(19)20)7-10(8)14)15-4-2-9(3-5-15)13(17)18/h6-7,9H,2-5H2,1H3,(H,17,18)
• InChIKey: OQKAWVCOQOLVAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18157663
• PubChem SID: 162058513
• PubChem CID: 53396468

CALCULATED PROPERTIES

• Acid pKa: 3.6749923
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9143396
• LogD (pH = 7.4): -0.5700617
• Log P: 2.7505078
• Molar Refractivity: 71.4508 cm^3
• Polarizability: 25.775473 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%