1-cyclopropanecarbonylpiperidine-4-carboxylic acid

• ChemBase ID: 33185
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)C1CC1
• Canonical SMILES: O=C(C1CC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C10H15NO3/c12-9(7-1-2-7)11-5-3-8(4-6-11)10(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: CGVFHSAITNHPHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-cyclopropanecarbonylpiperidine-4-carboxylic acid
• Synonyms: 1-(Cyclopropylcarbonyl)piperidine-4-carboxylic acid; 1-(cyclopropylcarbonyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 876866-50-1
• MDL Number: MFCD07838528
• PubChem SID: 160996492
• PubChem CID: 8902915

CALCULATED PROPERTIES

• Acid pKa: 4.4183717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8446962
• LogD (pH = 7.4): -2.6038096
• Log P: 0.2699707
• Molar Refractivity: 50.0404 cm^3
• Polarizability: 19.479185 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.182

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%