2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 101255
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C11H9NO2S/c1-7-12-9(10(15-7)11(13)14)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
• InChIKey: APXSARIYDLVPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-methyl-4-phenyl-1,3-thiazole-5-carboxylic acid; 2-methyl-4-phenylthiazole-5-carboxylic acid

Database IDs

• CAS Number: 32002-72-5
• MDL Number: MFCD07348569
• PubChem SID: 162087918
• PubChem CID: 7131132

CALCULATED PROPERTIES

• Acid pKa: 3.2367702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33128867
• LogD (pH = 7.4): -0.86138195
• Log P: 2.5782013
• Molar Refractivity: 57.5116 cm^3
• Polarizability: 23.158852 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 2.348

Product Information

• Purity: 95%; 97%