2,7-dioxo-1,3-diazepane-4-carboxylic acid

• ChemBase ID: 30477
• Molecular Formular: C6H8N2O4
• Molecular Mass: 172.13872
• Monoisotopic Mass: 172.04840675
• SMILES: C1(=O)NC(=O)CCC(N1)C(=O)O
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)O
• InChI: InChI=1S/C6H8N2O4/c9-4-2-1-3(5(10)11)7-6(12)8-4/h3H,1-2H2,(H,10,11)(H2,7,8,9,12)
• InChIKey: NRTMXTDGNGLIJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dioxo-1,3-diazepane-4-carboxylic acid
• IUPAC Traditional name: 2,7-dioxo-1,3-diazepane-4-carboxylic acid
• Synonyms: 2,7-dioxo-1,3-diazepane-4-carboxylic acid; 2,7-Dioxo-[1,3]diazepane-4-carboxylic acid

Database IDs

• MDL Number: MFCD04240850
• PubChem SID: 160993784
• PubChem CID: 6487594

CALCULATED PROPERTIES

• Acid pKa: 3.445292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2786577
• LogD (pH = 7.4): -4.6255975
• Log P: -1.234607
• Molar Refractivity: 36.3304 cm^3
• Polarizability: 14.265914 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false