piperidine-2,4-dicarboxylic acid

• ChemBase ID: 64024
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1(C(=O)O)NCCC(C(=O)O)C1
• Canonical SMILES: OC(=O)C1CCNC(C1)C(=O)O
• InChI: InChI=1S/C7H11NO4/c9-6(10)4-1-2-8-5(3-4)7(11)12/h4-5,8H,1-3H2,(H,9,10)(H,11,12)
• InChIKey: WXUOEIRUBILDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-2,4-dicarboxylic acid
• IUPAC Traditional name: piperidine-2,4-dicarboxylic acid
• Synonyms: 2,4-Piperidinedicarboxylic acid

Database IDs

• CAS Number: 85819-03-0
• MDL Number: MFCD12026391
• PubChem SID: 162029763
• PubChem CID: 135104

CALCULATED PROPERTIES

• Acid pKa: 1.4923029
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.22119
• LogD (pH = 7.4): -5.935961
• Log P: -2.9381418
• Molar Refractivity: 38.9052 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%