tert-butyl 4-(methylamino)piperidine-1-carboxylate

• ChemBase ID: 67308
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(CCC(CC1)NC)C(=O)OC(C)(C)C
• Canonical SMILES: CNC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-7-5-9(12-4)6-8-13/h9,12H,5-8H2,1-4H3
• InChIKey: CZYUGTLMFHDODF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(methylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(methylamino)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(methylamino)piperidine-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-(methylamino)piperidine; 4-(Methylamino)piperidine, N1-BOC protected; 1-Boc-4-(methylamino)piperidine; 1-Boc-4-methylaminopiperidine; tert-Butyl 4-(methylamino)piperidine-1-carboxylate; 4-Methylamino-piperidine-1-carboxylic acid tert-butyl ester; 1-Boc-4-(甲基氨基)哌啶

Database IDs

• CAS Number: 147539-41-1
• MDL Number: MFCD02259411
• PubChem SID: 162033044
• PubChem CID: 15380702

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4980638
• LogD (pH = 7.4): -2.0566502
• Log P: 0.7340728
• Molar Refractivity: 59.8449 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

• Flash Point: >110 °C; >230 °F
• Density: 1.005 g/mL at 25 °C
• Refractive Index: n20/D 1.468
• Hydrophobicity(logP): 1.027

Safety Information

• Storage Warning: IRRITANT; Toxic/Store under Argon/Keep Cold
• European Hazard Symbols: Nature polluting (N); Toxic (T); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 25-36/37/38-50; 36/37/38
• Safety Statements: 26-37; 26-45-61
• TSCA Listed: false; 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C11H22N2O2

DETAILS

Sigma Aldrich - 735671

Packaging
500 mg in glass bottle