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

• ChemBase ID: 807415
• Molecular Formular: C13H13NO2S
• Molecular Mass: 247.31282
• Monoisotopic Mass: 247.06669966
• SMILES: s1c(nc(c1)c1ccc(cc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1ccc(cc1)c1csc(n1)C(=O)O)C
• InChI: InChI=1S/C13H13NO2S/c1-8(2)9-3-5-10(6-4-9)11-7-17-12(14-11)13(15)16/h3-8H,1-2H3,(H,15,16)
• InChIKey: IFTCAWBJYGEYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868591-88-2

CALCULATED PROPERTIES

• Acid pKa: 2.9503798
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4374214
• LogD (pH = 7.4): 0.46502802
• Log P: 3.9452512
• Molar Refractivity: 66.9548 cm^3
• Polarizability: 26.844738 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%