2-(2-oxo-3-phenyl-1,3-diazinan-1-yl)acetic acid

• ChemBase ID: 72279
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C1(=O)N(c2ccccc2)CCCN1CC(=O)O
• Canonical SMILES: OC(=O)CN1CCCN(C1=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11(16)9-13-7-4-8-14(12(13)17)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,15,16)
• InChIKey: NBJVCTZPIZPZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-3-phenyl-1,3-diazinan-1-yl)acetic acid
• IUPAC Traditional name: (2-oxo-3-phenyl-1,3-diazinan-1-yl)acetic acid
• Synonyms: (2-Oxo-3-phenyltetrahydropyrimidin-1(2H)-yl)acetic acid

Database IDs

• PubChem SID: 162104217
• PubChem CID: 43831623

CALCULATED PROPERTIES

• Acid pKa: 3.862525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0865879
• LogD (pH = 7.4): -2.677302
• Log P: 0.55524695
• Molar Refractivity: 61.488 cm^3
• Polarizability: 23.532501 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT