1-(2-chlorobenzoyl)-1,4-diazepane

• ChemBase ID: 262339
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCCNCC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-11-5-2-1-4-10(11)12(16)15-8-3-6-14-7-9-15/h1-2,4-5,14H,3,6-9H2
• InChIKey: DFHPBCHUERHVNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorobenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2-chlorobenzoyl)-1,4-diazepane
• Synonyms: 1-[(2-chlorophenyl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD05879203
• PubChem SID: 164318249
• PubChem CID: 16777333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4795918
• LogD (pH = 7.4): 0.1532939
• Log P: 1.3993143
• Molar Refractivity: 65.3554 cm^3
• Polarizability: 25.052874 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%