2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

• ChemBase ID: 253870
• Molecular Formular: C12H14ClNO3
• Molecular Mass: 255.69746
• Monoisotopic Mass: 255.06622099
• SMILES: C(=O)(Nc1cc2c(OCCCO2)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C12H14ClNO3/c1-8(13)12(15)14-9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15)
• InChIKey: LGXBZQBFCPBBFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide
• Synonyms: 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide

Database IDs

• MDL Number: MFCD09927646
• PubChem SID: 164309780
• PubChem CID: 24689544

CALCULATED PROPERTIES

• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.440197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8901565
• LogD (pH = 7.4): 1.8901561
• Log P: 1.8901565
• Molar Refractivity: 65.9909 cm^3
• Polarizability: 25.078846 Å^3

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.478

Product Information

• Purity: 95%