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

• ChemBase ID: 266673
• Molecular Formular: C6H6ClNO3
• Molecular Mass: 175.56974
• Monoisotopic Mass: 175.00362074
• SMILES: c1(c(onc1C)Cl)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(Cl)onc1C
• InChI: InChI=1S/C6H6ClNO3/c1-3-4(2-5(9)10)6(7)11-8-3/h2H2,1H3,(H,9,10)
• InChIKey: NQYMIIDHCSQYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16547370
• PubChem SID: 164322583
• PubChem CID: 47002783

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.2469895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8082136
• LogD (pH = 7.4): -3.0110662
• Log P: 0.425965
• Molar Refractivity: 38.205 cm^3
• Polarizability: 14.491688 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.48

Product Information

• Purity: 95%