benzyl 4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 92435
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N1(CCC(CC1)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
• InChIKey: JKIUUDJOCYHIGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-hydroxypiperidine-1-carboxylate
• Synonyms: 1-(Benzyloxycarbonyl)-4-piperidinol; Benzyl 4-hydroxy-1-piperidinecarboxylate; benzyl 4-hydroxytetrahydro-1(2H)-pyridinecarboxylate; benzyl 4-hydroxypiperidine-1-carboxylate; Benzyl 4-hydroxypiperidine-1-carboxylate; 4-Hydroxypiperidine, N-CBZ protected 97%; 4-羟基-1-哌啶甲酸苄酯

Database IDs

• CAS Number: 95798-23-5
• MDL Number: MFCD01863722
• PubChem SID: 162079133; 24873720
• PubChem CID: 2794620

CALCULATED PROPERTIES

• Acid pKa: 15.177349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0788877
• LogD (pH = 7.4): 1.0788877
• Log P: 1.0788877
• Molar Refractivity: 64.2198 cm^3
• Polarizability: 25.013958 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167 °C/0.2 mmHg(lit.); 167°C/0.2mm
• Flash Point: >110°C; 110 °C; 230 °F
• Density: 1.554; 1.554 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.543(lit.)
• Hydrophobicity(logP): 1.962

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C13H17NO3

DETAILS

Sigma Aldrich - 513903

Packaging
10 mL in glass bottle
Application
Reactant for synthesis of: Orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation1 Piperidine derivatives2 Molecular rods3 Oxazolidinone-quinolone hybrids and their antibacterial activity4 Cyclic prodrug of RGD peptidomimetic5Reactant for oxidation of alcohols6