tert-butyl 2-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 30519
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(N1C(CN)CCCC1)OC(C)(C)C
• Canonical SMILES: NCC1CCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12/h9H,4-8,12H2,1-3H3
• InChIKey: PTVRCUVHYMGECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(aminomethyl)piperidine-1-carboxylate
• Synonyms: 2-Aminomethyl-1-Boc-piperidine; tert-butyl 2-(aminomethyl)piperidine-1-carboxylate; 2-(Aminomethyl)-1-N-Boc-piperidine; 1-Boc-(2-Aminomethyl)piperidine; 2-Aminomethyl-piperidine-1-carboxylic acid tert-butyl ester; 1,1-Dimethylethyl 2-(aminomethyl)-1-piperidinecarboxylate; 2-Aminomethylpiperidine-1-carboxylic acid tert-butyl ester; 1-Boc-2-aminomethylpiperidine; 1-Boc-2-氨甲基哌啶

Database IDs

• CAS Number: 370069-31-1; 177911-87-4
• MDL Number: MFCD01317791
• PubChem SID: 160993826
• PubChem CID: 2756482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7403206
• LogD (pH = 7.4): -0.5544711
• Log P: 1.203464
• Molar Refractivity: 59.4505 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.012; 1.0124 g/mL at 25 °C
• Refractive Index: 1.4745; n20/D 1.4745
• Hydrophobicity(logP): 2.303

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3082; UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 22-36/37/38-50
• Safety Statements: 23-26-36/37-57-60; 26-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H400; H302-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 687154

Packaging
1 g in glass bottle
Application
Reactant for synthesis of:
• TRPV1 antagonists1
• CHK1 inhibitors2
• p38a MAP kinase inhibitors3
• Carbamoylphosphonates4
• Macrolactams via carbonylation/intramolecular amidation5
• Intramolecular transamidation6