3-(methoxycarbonyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 269020
• Molecular Formular: C6H7NO5
• Molecular Mass: 173.12348
• Monoisotopic Mass: 173.03242233
• SMILES: C1(=NOC(C1)C(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)C1=NOC(C1)C(=O)O
• InChI: InChI=1S/C6H7NO5/c1-11-6(10)3-2-4(5(8)9)12-7-3/h4H,2H2,1H3,(H,8,9)
• InChIKey: MJNKHGCSKGJAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxycarbonyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-(methoxycarbonyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-(methoxycarbonyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD16990625
• PubChem SID: 164324930
• PubChem CID: 50989145

CALCULATED PROPERTIES

• Acid pKa: 3.1638503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8503628
• LogD (pH = 7.4): -2.990766
• Log P: 0.4608232
• Molar Refractivity: 35.033 cm^3
• Polarizability: 14.062798 Å^3
• Polar Surface Area: 85.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.329

Product Information

• Purity: 95%