benzyl 3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 80761
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(C(=O)OCc2ccccc2)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H19NO3/c16-10-13-7-4-8-15(9-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13,16H,4,7-11H2
• InChIKey: XLWOOUZKMJBINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: N-Cbz-(3-hydroxymethyl)piperidine; Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate, 97%; 1-Benzyloxycarbonyl-3-piperidinemethanol; Benzyl 3-(hydroxymethyl)piperidine-1-carboxylate, [(Benzyloxy)carbonyl]piperidin-3-yl]methanol; 3-(Hydroxymethyl)piperidine, N-CBZ protected; benzyl 3-(hydroxymethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 39945-51-2
• MDL Number: MFCD03407298
• PubChem SID: 162067881
• PubChem CID: 2776577

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.43051
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5810452
• LogD (pH = 7.4): 1.5810452
• Log P: 1.5810452
• Molar Refractivity: 68.939 cm^3
• Polarizability: 26.851816 Å^3
• Polar Surface Area: 49.77 Å^2

PROPERTIES

Physical Property

• Melting Point: 59-60°C
• Hydrophobicity(logP): 2.581

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%