1-cyclopropyl-1,4-diazepan-5-one

• ChemBase ID: 235221
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1(C2CC2)CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)C1CC1
• InChI: InChI=1S/C8H14N2O/c11-8-3-5-10(6-4-9-8)7-1-2-7/h7H,1-6H2,(H,9,11)
• InChIKey: SERFALWWEPVOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-1,4-diazepan-5-one
• IUPAC Traditional name: 1-cyclopropyl-1,4-diazepan-5-one
• Synonyms: 1-cyclopropyl-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD22056380
• PubChem SID: 164291131
• PubChem CID: 71755456

CALCULATED PROPERTIES

• Acid pKa: 14.786928
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4572954
• LogD (pH = 7.4): -1.7744141
• Log P: -0.38406146
• Molar Refractivity: 42.7332 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%