benzyl 4-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 80544
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)OCc2ccccc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12,16H,6-11H2
• InChIKey: LINIORCIRVAZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(hydroxymethyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-(hydroxymethyl)piperidine-1-carboxylate; 4-Hydroxymethyl-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 122860-33-7
• MDL Number: MFCD02094490
• PubChem SID: 162067664
• PubChem CID: 736490

CALCULATED PROPERTIES

• Acid pKa: 15.467144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5394884
• LogD (pH = 7.4): 1.5394884
• Log P: 1.5394884
• Molar Refractivity: 69.0378 cm^3
• Polarizability: 26.851816 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 95+%; 97%