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

• ChemBase ID: 72285
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1CCCN(C1=O)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)N1CCCNC1=O
• InChI: InChI=1S/C11H12N2O3/c14-10(15)8-2-4-9(5-3-8)13-7-1-6-12-11(13)16/h2-5H,1,6-7H2,(H,12,16)(H,14,15)
• InChIKey: GXOYQBAWAUVQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-1,3-diazinan-1-yl)benzoic acid
• IUPAC Traditional name: 4-(2-oxo-1,3-diazinan-1-yl)benzoic acid
• Synonyms: 4-(2-Oxotetrahydropyrimidin-1(2H)-yl)benzoic acid

Database IDs

• PubChem SID: 162104159
• PubChem CID: 49875701

CALCULATED PROPERTIES

• Log P: 0.5111705
• Molar Refractivity: 57.7629 cm^3
• Polarizability: 21.674276 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.123813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.87986606
• LogD (pH = 7.4): -2.5726483

PROPERTIES

Safety Information

• Storage Warning: IRRITANT