2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoic acid

• ChemBase ID: 270475
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)OCCC1)C(C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)C(N1CCCOC1=O)Cc1ccccc1
• InChI: InChI=1S/C13H15NO4/c15-12(16)11(9-10-5-2-1-3-6-10)14-7-4-8-18-13(14)17/h1-3,5-6,11H,4,7-9H2,(H,15,16)
• InChIKey: PNDJDMGOGUXENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoic acid
• Synonyms: 2-(2-oxo-1,3-oxazinan-3-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD13430406
• PubChem SID: 164326385
• PubChem CID: 50990461

CALCULATED PROPERTIES

• Acid pKa: 3.8670297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.009625284
• LogD (pH = 7.4): -1.602449
• Log P: 1.6278636
• Molar Refractivity: 63.9768 cm^3
• Polarizability: 24.950434 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%