4-(4-methylphenyl)-1,4-diazepan-2-one

• ChemBase ID: 256967
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(CC(=O)NCCC1)c1ccc(cc1)C
• Canonical SMILES: O=C1NCCCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C12H16N2O/c1-10-3-5-11(6-4-10)14-8-2-7-13-12(15)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)
• InChIKey: QHNCJVYCUMBAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(4-methylphenyl)-1,4-diazepan-2-one
• Synonyms: 4-(4-methylphenyl)-1,4-diazepan-2-one

Database IDs

• MDL Number: MFCD11099537
• PubChem SID: 164312877
• PubChem CID: 39869761

CALCULATED PROPERTIES

• Acid pKa: 14.710003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3778607
• LogD (pH = 7.4): 1.3778626
• Log P: 1.3778626
• Molar Refractivity: 61.2277 cm^3
• Polarizability: 22.917135 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%