tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 63715
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: O=C(N1CCC(CCO)CC1)OC(C)(C)C
• Canonical SMILES: OCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-7-4-10(5-8-13)6-9-14/h10,14H,4-9H2,1-3H3
• InChIKey: YBNJZIDYXCGAPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: N-(tert-Butoxycarbonyl)-4-piperidineethanol; N-Boc-4-piperidineethanol; tert-Butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate; tert-Butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(2-hydroxyethyl)piperidine; 4-(2-Hydroxyethyl)piperidine, N-BOC protected; N-Boc-4-Piperidineethanol; 1-BOC-4-(2-HYDROXYETHYL)PIPERIDINE; N-(叔丁氧羰基)-4-哌啶乙醇; N-Boc-4-哌啶乙醇

Database IDs

• CAS Number: 198892-80-7; 89151-44-0
• MDL Number: MFCD03427086
• PubChem SID: 24878928; 162029454
• PubChem CID: 854140

CALCULATED PROPERTIES

• Acid pKa: 17.086569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2355899
• LogD (pH = 7.4): 1.2355899
• Log P: 1.2355899
• Molar Refractivity: 62.9088 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-150 °C/0.5 mmHg(lit.); 120-150°C/0.5mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.043 g/mL at 25 °C(lit.)
• Refractive Index: 1.043; n20/D 1.4730(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: >95%; 95+%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C12H23NO3

DETAILS

Sigma Aldrich - 547247

Packaging
1, 5 g in glass bottle