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

• ChemBase ID: 287688
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: CN(c1ccc(cc1)c1nc(cs1)C(=O)O)C
• Canonical SMILES: CN(c1ccc(cc1)c1scc(n1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O2S/c1-14(2)9-5-3-8(4-6-9)11-13-10(7-17-11)12(15)16/h3-7H,1-2H3,(H,15,16)
• InChIKey: CSXUFSBJQHZIIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955400-50-7
• PubChem SID: 180673219
• PubChem CID: 24278451

CALCULATED PROPERTIES

• Acid pKa: 3.049827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5070855
• LogD (pH = 7.4): -0.6399974
• Log P: 1.726378
• Molar Refractivity: 77.6808 cm^3
• Polarizability: 25.554882 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%