piperidine-3,4-dicarboxylic acid

• ChemBase ID: 247280
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1(C(C(=O)O)CCNC1)C(=O)O
• Canonical SMILES: OC(=O)C1CNCCC1C(=O)O
• InChI: InChI=1S/C7H11NO4/c9-6(10)4-1-2-8-3-5(4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: UBLWASUIZDSYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-3,4-dicarboxylic acid
• IUPAC Traditional name: piperidine-3,4-dicarboxylic acid
• Synonyms: piperidine-3,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD20639743
• PubChem SID: 164303190
• PubChem CID: 5247411

CALCULATED PROPERTIES

• Acid pKa: 3.6419764
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.6793792
• LogD (pH = 7.4): -5.380977
• Log P: -3.3572383
• Molar Refractivity: 39.1612 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -3.159

Product Information

• Purity: 95%