1-[(3-fluorophenyl)methyl]piperidine-2-carboxylic acid

• ChemBase ID: 30785
• Molecular Formular: C13H16FNO2
• Molecular Mass: 237.2700432
• Monoisotopic Mass: 237.11650698
• SMILES: N1(C(C(=O)O)CCCC1)Cc1cc(F)ccc1
• Canonical SMILES: OC(=O)C1CCCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C13H16FNO2/c14-11-5-3-4-10(8-11)9-15-7-2-1-6-12(15)13(16)17/h3-5,8,12H,1-2,6-7,9H2,(H,16,17)
• InChIKey: QEHMFYMCFXCQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
• Synonyms: 1-(3-Fluoro-benzyl)-piperidine-2-carboxylic acid; 1-(3-fluorobenzyl)piperidine-2-carboxylic acid

Database IDs

• CAS Number: 1031317-91-5
• MDL Number: MFCD05174529
• PubChem SID: 160994092
• PubChem CID: 3939326

CALCULATED PROPERTIES

• Acid pKa: 1.4852304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13079195
• LogD (pH = 7.4): -0.13825148
• Log P: -0.13080126
• Molar Refractivity: 62.789 cm^3
• Polarizability: 24.204702 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.933

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%