1-(ethoxycarbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 42858
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1(C(=O)OCC)CCC(C(=O)O)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C9H15NO4/c1-2-14-9(13)10-5-3-7(4-6-10)8(11)12/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: BVEBMPFJSMEGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethoxycarbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethoxycarbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-Carboxy-1-(ethoxycarbonyl)piperidine; Ethyl 4-carboxypiperidine-1-carboxylate; 1-(Ethoxycarbonyl)piperidine-4-carboxylic acid; 1-(Ethoxycarbonyl)-4-piperidinecarboxylic acid

Database IDs

• CAS Number: 118133-15-6
• MDL Number: MFCD07339354
• PubChem SID: 162047621
• PubChem CID: 6618886

CALCULATED PROPERTIES

• Acid pKa: 4.3255277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73441523
• LogD (pH = 7.4): -2.4779875
• Log P: 0.46627355
• Molar Refractivity: 49.0134 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C; 75 - 77°C
• Partition Coefficient: 0.349
• Hydrophobicity(logP): 0.643

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 98%