3-(1,2-oxazinan-2-yl)propanoic acid

• ChemBase ID: 307262
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: N1(OCCCC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCCCO1
• InChI: InChI=1S/C7H13NO3/c9-7(10)3-5-8-4-1-2-6-11-8/h1-6H2,(H,9,10)
• InChIKey: TXVQHYMHVRBHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-89-3
• MDL Number: MFCD08059905

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0813689
• LogD (pH = 7.4): -2.8520987
• Log P: -0.075972
• Molar Refractivity: 39.2653 cm^3
• Polarizability: 15.687127 Å^3
• Polar Surface Area: 49.77 Å^2