4-(3,6-dioxo-1,2-diazinan-1-yl)benzoic acid

• ChemBase ID: 263666
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: N1(NC(=O)CCC1=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: O=C1CCC(=O)N(N1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c14-9-5-6-10(15)13(12-9)8-3-1-7(2-4-8)11(16)17/h1-4H,5-6H2,(H,12,14)(H,16,17)
• InChIKey: USBCCCWZFZKVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,6-dioxo-1,2-diazinan-1-yl)benzoic acid
• IUPAC Traditional name: 4-(3,6-dioxo-1,2-diazinan-1-yl)benzoic acid
• Synonyms: 4-(3,6-dioxo-1,2-diazinan-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09045437
• PubChem SID: 164319576
• PubChem CID: 16773103

CALCULATED PROPERTIES

• Acid pKa: 4.0884595
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4570888
• LogD (pH = 7.4): -3.1399126
• Log P: -0.032311812
• Molar Refractivity: 57.5119 cm^3
• Polarizability: 21.810143 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 0.172

Product Information

• Purity: 95%