2-[4-(propan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 254481
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: c1(nc(sc1)c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1scc(n1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2S/c1-8(2)9-3-5-10(6-4-9)12-14-11(7-17-12)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: CASMWKSPVZDRCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(propan-2-yl)phenyl]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-isopropylphenyl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(4-isopropylphenyl)-1,3-thiazole-4-carboxylic acid

Database IDs

• CAS Number: 115311-26-7
• MDL Number: MFCD07375281
• PubChem SID: 164310391
• PubChem CID: 15623076

CALCULATED PROPERTIES

• Acid pKa: 3.177347
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.643876
• LogD (pH = 7.4): 0.49540275
• Log P: 3.9452512
• Molar Refractivity: 77.443 cm^3
• Polarizability: 26.170664 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.576

Product Information

• Purity: 95%; 98%