methyl 2-(4-hydroxy-1,2-oxazolidine-2-carbonyl)benzoate

• ChemBase ID: 41329
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: N1(C(=O)c2c(C(=O)OC)cccc2)OCC(C1)O
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1OCC(C1)O
• InChI: InChI=1S/C12H13NO5/c1-17-12(16)10-5-3-2-4-9(10)11(15)13-6-8(14)7-18-13/h2-5,8,14H,6-7H2,1H3
• InChIKey: RWKNVCIZFHCRKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-hydroxy-1,2-oxazolidine-2-carbonyl)benzoate
• IUPAC Traditional name: methyl 2-(4-hydroxy-1,2-oxazolidine-2-carbonyl)benzoate
• Synonyms: methyl 2-{[4-hydroxydihydro-2(3H)-isoxazolyl]carbonyl}benzenecarboxylate; Methyl 2-{[4-hydroxydihydro-2(3H)-isoxazolyl]-carbonyl}benzenecarboxylate

Database IDs

• CAS Number: 80041-99-2
• MDL Number: MFCD00202136
• PubChem SID: 162046092
• PubChem CID: 2763902

CALCULATED PROPERTIES

• Acid pKa: 13.925845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62395823
• LogD (pH = 7.4): 0.6239581
• Log P: 0.62395823
• Molar Refractivity: 62.2988 cm^3
• Polarizability: 23.802536 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107 °C; 105-107°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%