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

• ChemBase ID: 72280
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(=O)N(c2ccccc2)CCCN1CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCCN(C1=O)c1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)7-10-14-8-4-9-15(13(14)18)11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,16,17)
• InChIKey: GRIBIHYMHORBMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104095
• PubChem CID: 43831638

CALCULATED PROPERTIES

• Acid pKa: 4.2821383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44902068
• LogD (pH = 7.4): -2.183666
• Log P: 0.7922597
• Molar Refractivity: 66.1874 cm^3
• Polarizability: 25.364422 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT