tert-butyl N-(piperidin-3-ylmethyl)carbamate

• ChemBase ID: 15769
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1CC(CCC1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC1CCCNC1
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-9-5-4-6-12-7-9/h9,12H,4-8H2,1-3H3,(H,13,14)
• InChIKey: KHPQHXGYYXYTDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(piperidin-3-ylmethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(piperidin-3-ylmethyl)carbamate
• Synonyms: tert-butyl N-(piperidin-3-ylmethyl)carbamate; 3-Boc-Aminomethylpiperidine; 3-(tert-Butoxycarbonylaminomethyl)piperidine; 2,6-Dimethoxy naphthalene; tert-Butyl (piperidin-3-ylmethyl)carbamate; (3-Piperidinylmethyl)-carbamic acid 1,1-dimethylethyl ester; (Piperidin-3-ylmethyl) carbamic acid tert-butyl ester; tert-Butyl (piperidin-3-ylmethyl) carbamate; 3-(Boc-aminomethyl)piperidine; tert-Butyl N-(3-piperidylmethyl)carbamate; (±)-3-(Boc-aminomethyl)piperidine; tert-Butyl (piperidin-3-ylmethyl)carbamate; 3-(Aminomethyl)piperidine, 3-BOC protected; 3-叔丁氧羰基氨甲基哌啶; 3-(Boc-氨基甲基)哌啶; N-(3-哌啶基甲基)氨基甲酸叔丁酯; (±)-3-(Boc-氨基甲基)哌啶

Database IDs

• CAS Number: 142643-29-6
• EC Number: 201-273-0
• MDL Number: MFCD01632454
• Beilstein Number: 7023643
• PubChem SID: 24879700; 24883999; 160979076
• PubChem CID: 2756030

CALCULATED PROPERTIES

• Acid pKa: 15.843377
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.215348
• LogD (pH = 7.4): -1.670643
• Log P: 1.0125542
• Molar Refractivity: 59.6674 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-70 °C(lit.); 60-70°C; 60-70°C
• Hydrophobicity(logP): 1.31

Safety Information

• Storage Warning: Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45; 4-9-20-28-36/37-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC); 95%; 95+%; 98%
• Linear Formula: C5H10NCH2NHCO2C4H9
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 55787

Packaging
500 mg in poly tube
Application
Reagent for: Preparation of Tylophorine analogs1 Enzymatic acylation2

Sigma Aldrich - 653896

Packaging
1, 10 g in glass bottle
Application
Reagent for:
• Preparation of 9-substituted phenanthrene-based tylophorine analogs1
• Enzymatic acylation2