5-(oxolan-2-yl)-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 275277
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(ocn1)C1OCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1C1CCCO1
• InChI: InChI=1S/C8H9NO4/c10-8(11)6-7(13-4-9-6)5-2-1-3-12-5/h4-5H,1-3H2,(H,10,11)
• InChIKey: ZLZBXGNDIVSVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07376214
• PubChem SID: 164331187
• PubChem CID: 54593615

CALCULATED PROPERTIES

• Acid pKa: 3.879751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4053069
• LogD (pH = 7.4): -3.0040228
• Log P: 0.21991283
• Molar Refractivity: 42.3074 cm^3
• Polarizability: 16.153366 Å^3
• Polar Surface Area: 72.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -0.183

Product Information

• Purity: 95%