tert-butyl 3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 38377
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C1CN(CC(C1)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3
• InChIKey: UIJXHKXIOCDSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxypiperidine-1-carboxylate; 1-Boc-3-piperidinol; tert-Butyl 3-hydroxy-1-piperidinecarboxylate; 1-Boc-3-hydroxypiperidine; 1-Boc-3-hydroxypiperidine; 1-(tert-Butoxycarbonyl)-3-hydroxypiperidine; 3-Hydroxypiperidine, N-BOC protected; 3-羟基-1-哌啶甲酸叔丁酯; N-Boc-3-哌啶醇; 1-BOC-3-羟基哌啶

Database IDs

• CAS Number: 85275-45-2
• EC Number: 000-000-0
• MDL Number: MFCD02093938
• Beilstein Number: 4180859
• PubChem SID: 24890035; 161001684
• PubChem CID: 545699

CALCULATED PROPERTIES

• Acid pKa: 14.863168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• Molar Refractivity: 53.192 cm^3
• Polarizability: 20.97339 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-70°C
• Hydrophobicity(logP): 1.607

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 95%; 97%
• Empirical Formula (Hill Notation): C10H19NO3

DETAILS

Sigma Aldrich - 94647

Packaging
1 g in poly tube
5 g in poly bottle