3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid hydrochloride

• ChemBase ID: 55450
• Molecular Formular: C12H11Cl2NO2S
• Molecular Mass: 304.19224
• Monoisotopic Mass: 302.98875496
• SMILES: c1cccc(c1c1scc(n1)CCC(=O)O)Cl.Cl
• Canonical SMILES: OC(=O)CCc1csc(n1)c1ccccc1Cl.Cl
• InChI: InChI=1S/C12H10ClNO2S.ClH/c13-10-4-2-1-3-9(10)12-14-8(7-17-12)5-6-11(15)16;/h1-4,7H,5-6H2,(H,15,16);1H
• InChIKey: GCHQALPNIHGFAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]propanoic acid hydrochloride
• Synonyms: 3-[2-(2-Chlorophenyl)-1,3-thiazol-4-yl]-propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD18071338
• PubChem SID: 162060213
• PubChem CID: 53444480

CALCULATED PROPERTIES

• Acid pKa: 4.4210386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.09949
• LogD (pH = 7.4): 0.34117964
• Log P: 3.2170866
• Molar Refractivity: 76.6576 cm^3
• Polarizability: 26.332834 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false