tert-butyl 2,3,4,5-tetrahydro-1H-azepine-1-carboxylate

• ChemBase ID: 142895
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: CC(C)(C)OC(=O)N1CCCCC=C1
• Canonical SMILES: O=C(N1CCCCC=C1)OC(C)(C)C
• InChI: InChI=1S/C11H19NO2/c1-11(2,3)14-10(13)12-8-6-4-5-7-9-12/h6,8H,4-5,7,9H2,1-3H3
• InChIKey: JIGRKDDXGVKCEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3,4,5-tetrahydro-1H-azepine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2,3,4,5-tetrahydroazepine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-4,5,6,7-tetrahydroazepine; N-Boc-2,3,4,5-tetrahydroazepine; 1-(叔丁氧羰基)-4,5,6,7-四氢氮杂卓; N-Boc-2,3,4,5-四氢氮杂卓

Database IDs

• CAS Number: 178172-25-3
• MDL Number: MFCD11506672
• PubChem SID: 162237121
• PubChem CID: 10559842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3972285
• LogD (pH = 7.4): 2.3972285
• Log P: 2.3972285
• Molar Refractivity: 56.5246 cm^3
• Polarizability: 21.92043 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 208.4 °F; 98 °C
• Density: 1.027 g/mL at 25 °C
• Refractive Index: n20/D 1.476

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38-50
• Safety Statements: 26-45-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335-H400
• GHS Precautionary statements: P261-P273-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H19NO2

DETAILS

Sigma Aldrich - 720690

Packaging
1 g in glass bottle