1,4-diazepan-5-one; acetic acid

• ChemBase ID: 248588
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C1(=O)NCCNCC1.C(=O)(O)C
• Canonical SMILES: O=C1NCCNCC1.CC(=O)O
• InChI: InChI=1S/C5H10N2O.C2H4O2/c8-5-1-2-6-3-4-7-5;1-2(3)4/h6H,1-4H2,(H,7,8);1H3,(H,3,4)
• InChIKey: WDCHTLQVOSCJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diazepan-5-one; acetic acid
• IUPAC Traditional name: 1,4-diazepan-5-one; acetic acid
• Synonyms: 1,4-diazepan-5-one acetate

Database IDs

• CAS Number: 34376-54-0
• MDL Number: MFCD08262831
• PubChem SID: 164304498
• PubChem CID: 16334829

CALCULATED PROPERTIES

• Acid pKa: 14.785261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.782306
• LogD (pH = 7.4): -2.0498073
• Log P: -1.2326739
• Molar Refractivity: 30.2273 cm^3
• Polarizability: 11.95924 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): -0.975

Product Information

• Purity: 95%
• Salt Data: CH3COOH