tert-butyl 3-(methylamino)piperidine-1-carboxylate

• ChemBase ID: 77692
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C(=O)OC(C)(C)C)CCCC(C1)NC
• Canonical SMILES: CNC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-6-9(8-13)12-4/h9,12H,5-8H2,1-4H3
• InChIKey: XRRRUOWSHGFPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(methylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(methylamino)piperidine-1-carboxylate
• Synonyms: 3-(Methylamino)piperidine-1-carboxylic acid tert-butyl ester; N-Boc-3-(methylamino)piperidine; tert-Butyl 3-(methylamino)piperidine-1-carboxylate; 3-(Methylamino)piperidine, N1-BOC protected; 1-BOC-3-METHYLAMINOPIPERIDINE; 1-Boc-3-(methylamino)piperidine; 1-Boc-3-甲氨基哌啶; 1-Boc-3-(甲氨基)哌啶

Database IDs

• CAS Number: 392331-89-4
• MDL Number: MFCD04114980
• PubChem SID: 162042564
• PubChem CID: 17750458

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0082524
• LogD (pH = 7.4): -1.0921016
• Log P: 1.1914757
• Molar Refractivity: 59.6241 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-99°C/0.6mm
• Flash Point: >110 °C; >230 °F
• Density: 0.983 g/cm3 at 25 °C
• Refractive Index: n20/D 1.467

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50; 36/37/38
• Safety Statements: 26-37; 26-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• RID/ADR: UN 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 715646

Packaging
250 mg in glass bottle
Application
Reactant for synthesis of:
• TRPV1 antagonists1
• Aminopiperidines as iNOS inhibitors2