tert-butyl 2-(2-chloroacetyl)-1,2-diazepane-1-carboxylate

• ChemBase ID: 42952
• Molecular Formular: C12H21ClN2O3
• Molecular Mass: 276.75974
• Monoisotopic Mass: 276.12407022
• SMILES: N1(N(C(=O)CCl)CCCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: ClCC(=O)N1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21ClN2O3/c1-12(2,3)18-11(17)15-8-6-4-5-7-14(15)10(16)9-13/h4-9H2,1-3H3
• InChIKey: GTMMLNSEXIRULA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(2-chloroacetyl)-1,2-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(2-chloroacetyl)-1,2-diazepane-1-carboxylate
• Synonyms: tert-Butyl 2-(2-chloroacetyl)-1,2-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11840976
• PubChem SID: 162047715
• PubChem CID: 40148029

CALCULATED PROPERTIES

• Acid pKa: 18.842077
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8885752
• LogD (pH = 7.4): 1.8885752
• Log P: 1.8885752
• Molar Refractivity: 69.4496 cm^3
• Polarizability: 27.132034 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 73 °C; 72-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%