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

• ChemBase ID: 283569
• Molecular Formular: C10H8ClNO3
• Molecular Mass: 225.62842
• Monoisotopic Mass: 225.0192708
• SMILES: C1(=NOC(C1)c1cc(Cl)ccc1)C(=O)O
• Canonical SMILES: Clc1cccc(c1)C1ON=C(C1)C(=O)O
• InChI: InChI=1S/C10H8ClNO3/c11-7-3-1-2-6(4-7)9-5-8(10(13)14)12-15-9/h1-4,9H,5H2,(H,13,14)
• InChIKey: COPXHIMKUIIRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10001632
• PubChem SID: 180669100
• PubChem CID: 25248758

CALCULATED PROPERTIES

• Acid pKa: 3.2655013
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56437755
• LogD (pH = 7.4): -0.6532454
• Log P: 2.779941
• Molar Refractivity: 53.5216 cm^3
• Polarizability: 20.857155 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.212

Product Information

• Purity: 95%