3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 263339
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: c1(c(onc1C)Cl)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(Cl)onc1C
• InChI: InChI=1S/C7H8ClNO3/c1-4-5(2-3-6(10)11)7(8)12-9-4/h2-3H2,1H3,(H,10,11)
• InChIKey: RZDGDNHYKLVMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid
• Synonyms: 3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD13196043
• PubChem SID: 164319249
• PubChem CID: 45792302

CALCULATED PROPERTIES

• Acid pKa: 3.5637126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0604401
• LogD (pH = 7.4): -2.4850402
• Log P: 0.87053365
• Molar Refractivity: 42.806 cm^3
• Polarizability: 16.292784 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%