4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid

• ChemBase ID: 11291
• Molecular Formular: C14H12N2O5
• Molecular Mass: 288.25548
• Monoisotopic Mass: 288.07462149
• SMILES: C1(=Cc2ccc(C(=O)O)cc2)C(=O)N(C(=O)N(C1=O)C)C
• Canonical SMILES: O=C1N(C)C(=O)C(=Cc2ccc(cc2)C(=O)O)C(=O)N1C
• InChI: InChI=1S/C14H12N2O5/c1-15-11(17)10(12(18)16(2)14(15)21)7-8-3-5-9(6-4-8)13(19)20/h3-7H,1-2H3,(H,19,20)
• InChIKey: AQSYFFQBGWKBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]benzoic acid
• Synonyms: 4-(1,3-Dimethyl-2,4,6-trioxo-tetrahydro-pyrimidin-5-ylidenemethyl)-benzoic acid

Database IDs

• MDL Number: MFCD01837001
• PubChem SID: 160974598
• PubChem CID: 2241752

CALCULATED PROPERTIES

• Acid pKa: 4.066987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5569456
• LogD (pH = 7.4): -2.2310584
• Log P: 0.88833857
• Molar Refractivity: 73.1708 cm^3
• Polarizability: 27.250673 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false