1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid

• ChemBase ID: 40069
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO4/c16-13(17)12-6-8-15(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,16,17)
• InChIKey: URTPNQRAHXRPMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(Benzyloxy)carbonyl]-4-piperidine-carboxylic acid; 1-[(Benzyloxy)carbonyl]piperidine-4-carboxylic acid; 1-[(Benzyloxy)carbonyl]-4-carboxypiperidine; Piperidine-4-carboxylic acid, N-CBZ protected 97%; 1-[(benzyloxy)carbonyl]piperidine-4-carboxylic acid; 1-[(benzyloxy)carbonyl]-4-piperidinecarboxylic acid; N-Cbz-4-Piperidinecarboxylic acid

Database IDs

• CAS Number: 10314-98-4
• MDL Number: MFCD01568759
• PubChem SID: 162044832
• PubChem CID: 736489

CALCULATED PROPERTIES

• Acid pKa: 4.042749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36545387
• LogD (pH = 7.4): -1.3001003
• Log P: 1.8339387
• Molar Refractivity: 68.8774 cm^3
• Polarizability: 26.778088 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C; 76-81°C; 86 - 88 °C; 86-88°C
• Hydrophobicity(logP): 2.532

Safety Information

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

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%