tert-butyl azepane-1-carboxylate

• ChemBase ID: 143431
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: CC(C)(C)OC(=O)N1CCCCCC1
• Canonical SMILES: O=C(N1CCCCCC1)OC(C)(C)C
• InChI: InChI=1S/C11H21NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h4-9H2,1-3H3
• InChIKey: QZBSPLNCSRGMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl azepane-1-carboxylate
• IUPAC Traditional name: tert-butyl azepane-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)hexahydroazepine; 1-Boc-perhydroazepine; 1-Boc-azepane; 1-Boc-hexahydro-1H-azepine; 1-Boc-homopiperidine; N-Boc-azepane; N-Boc-perhydroazepine; Hexahydro-1H-azepine-1-carboxylic acid 1,1-dimethylethyl ester; N-Boc-hexamethyleneimine

Database IDs

• CAS Number: 123387-52-0
• MDL Number: MFCD18252672
• PubChem SID: 162237650
• PubChem CID: 14271589

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3852494
• LogD (pH = 7.4): 2.3852494
• Log P: 2.3852494
• Molar Refractivity: 56.4315 cm^3
• Polarizability: 22.16354 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 105 °C; 221 °F
• Density: 0.967 g/mL at 25 °C
• Refractive Index: n20/D 1.457

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36-50
• Safety Statements: 26-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400
• GHS Precautionary statements: P273-P301 + P310-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H21NO2

DETAILS

Sigma Aldrich - 731293

Packaging
1 g in glass bottle