1-(4-formylphenyl)piperidine-4-carboxylic acid

• ChemBase ID: 43878
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(c2ccc(C=O)cc2)CCC(C(=O)O)CC1
• Canonical SMILES: O=Cc1ccc(cc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H15NO3/c15-9-10-1-3-12(4-2-10)14-7-5-11(6-8-14)13(16)17/h1-4,9,11H,5-8H2,(H,16,17)
• InChIKey: CXXCXICUGGOJPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-formylphenyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-formylphenyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-Formylphenyl)-4-piperidinecarboxylic acid; 1-(4-Formylphenyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 727396-60-3
• MDL Number: MFCD08689751
• PubChem SID: 162048641
• PubChem CID: 18363079

CALCULATED PROPERTIES

• Acid pKa: 3.457052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63251024
• LogD (pH = 7.4): -1.048986
• Log P: 1.1694875
• Molar Refractivity: 65.4525 cm^3
• Polarizability: 24.209568 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 261 °C; 258-261°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%