1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 33180
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C12H14N2O3/c15-11(9-1-5-13-6-2-9)14-7-3-10(4-8-14)12(16)17/h1-2,5-6,10H,3-4,7-8H2,(H,16,17)
• InChIKey: PGQVNJCDBHHSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 1-isonicotinoyl-4-piperidinecarboxylic acid; 1-Isonicotinoylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 67691-60-5
• MDL Number: MFCD08442824
• PubChem SID: 160996487
• PubChem CID: 16769619

CALCULATED PROPERTIES

• Acid pKa: 2.9885807
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5715607
• LogD (pH = 7.4): -3.1289995
• Log P: -0.46152493
• Molar Refractivity: 61.1548 cm^3
• Polarizability: 23.153772 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%