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

• ChemBase ID: 236419
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: C1(=O)N(CC(=O)O)CCCO1
• Canonical SMILES: OC(=O)CN1CCCOC1=O
• InChI: InChI=1S/C6H9NO4/c8-5(9)4-7-2-1-3-11-6(7)10/h1-4H2,(H,8,9)
• InChIKey: DZGYGTNFBYWKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14626906
• PubChem SID: 164292329
• PubChem CID: 57907601

CALCULATED PROPERTIES

• Acid pKa: 3.6091056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4838002
• LogD (pH = 7.4): -3.9370673
• Log P: -0.597227
• Molar Refractivity: 34.8639 cm^3
• Polarizability: 13.681071 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.213

Product Information

• Purity: 95%