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

• ChemBase ID: 261501
• Molecular Formular: C8H6ClNO3S
• Molecular Mass: 231.65614
• Monoisotopic Mass: 230.97569174
• SMILES: C1(=NOC(C1)C(=O)O)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)C1CC(=NO1)c1ccc(s1)Cl
• InChI: InChI=1S/C8H6ClNO3S/c9-7-2-1-6(14-7)4-3-5(8(11)12)13-10-4/h1-2,5H,3H2,(H,11,12)
• InChIKey: QUGVSBHCFWYJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186364
• PubChem SID: 164317411
• PubChem CID: 43146900

CALCULATED PROPERTIES

• Acid pKa: 3.2670383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.006615069
• LogD (pH = 7.4): -1.205175
• Log P: 2.0811281
• Molar Refractivity: 49.5896 cm^3
• Polarizability: 19.710686 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%