tert-butyl 4-oxoazepane-1-carboxylate

• ChemBase ID: 29840
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C1CN(CCC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
• InChIKey: PMLBUVZPRKXMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-oxoazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-oxoazepane-1-carboxylate
• Synonyms: tert-Butyl 4-oxoazepane-1-carboxylate; tert-Butyl 4-oxoazepane-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-oxoazepane; Azepan-4-one, N-BOC protected; 1-Boc-homopiperazin-4-one; tert-Butyl hexahydro-4-oxo-1H-azepine-1-carboxylate; N-Boc-hexahydro-1H-azepin-4-one; Hexahydro-4-oxo-1H-Azepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-Oxohexahydro-1H-azepine-1-carboxylate; 1-(tert-Butoxycarbonyl)hexahydroazepin-4-one; N-Boc Azepan-4-one; N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE; 1-Boc-高哌嗪-4-酮; 六氢-4-氧代-1H-氮杂卓-1-羧酸叔丁酯; N-Boc-六氢-1H-氮杂卓-4-酮

Database IDs

• CAS Number: 188975-88-4
• MDL Number: MFCD03788435
• PubChem SID: 24845085; 160993147
• PubChem CID: 1512679

CALCULATED PROPERTIES

• Acid pKa: 18.97781
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3619391
• LogD (pH = 7.4): 1.3619391
• Log P: 1.3619391
• Molar Refractivity: 56.9189 cm^3
• Polarizability: 22.264418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol; Ethyl Ether
• Apperance: Yellow Oil
• Boiling Point: 90-100°C/0.5mmHg
• Refractive Index: n20/D 1.467
• Partition Coefficient: 1.057

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful/Keep Cold/Store under Argon/Air Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19NO3

REFERENCES

• Le Bourdonnec, B., et al.: Bioorg. Med. Chem. Lett., 18, 336 (2008)