2-chloro-N-(2-oxoazepan-3-yl)acetamide

• ChemBase ID: 256890
• Molecular Formular: C8H13ClN2O2
• Molecular Mass: 204.65402
• Monoisotopic Mass: 204.06655535
• SMILES: C1(=O)C(NC(=O)CCl)CCCCN1
• Canonical SMILES: ClCC(=O)NC1CCCCNC1=O
• InChI: InChI=1S/C8H13ClN2O2/c9-5-7(12)11-6-3-1-2-4-10-8(6)13/h6H,1-5H2,(H,10,13)(H,11,12)
• InChIKey: BNYSTUVPISFYQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-oxoazepan-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-oxoazepan-3-yl)acetamide
• Synonyms: 2-chloro-N-(2-oxoazepan-3-yl)acetamide

Database IDs

• MDL Number: MFCD11099511
• PubChem SID: 164312800
• PubChem CID: 42958532

CALCULATED PROPERTIES

• Acid pKa: 10.215428
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3122367
• LogD (pH = 7.4): -0.3128173
• Log P: -0.31222928
• Molar Refractivity: 48.8066 cm^3
• Polarizability: 19.095139 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 0.043

Product Information

• Purity: 95%