1-(3-chlorobenzoyl)-1,4-diazepane

• ChemBase ID: 262338
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1CCCNCC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCNCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-11-4-1-3-10(9-11)12(16)15-7-2-5-14-6-8-15/h1,3-4,9,14H,2,5-8H2
• InChIKey: GEOVIVQFRVLEID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)-1,4-diazepane
• IUPAC Traditional name: 1-(3-chlorobenzoyl)-1,4-diazepane
• Synonyms: 1-[(3-chlorophenyl)carbonyl]-1,4-diazepane

Database IDs

• MDL Number: MFCD05879261
• PubChem SID: 164318248
• PubChem CID: 16775781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4795922
• LogD (pH = 7.4): 0.15329364
• Log P: 1.3993143
• Molar Refractivity: 65.3554 cm^3
• Polarizability: 25.03657 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%