2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 261552
• Molecular Formular: C9H6BrNO2S2
• Molecular Mass: 304.18344
• Monoisotopic Mass: 302.90233244
• SMILES: c1(sc(nc1C)c1cc(cs1)Br)C(=O)O
• Canonical SMILES: Brc1csc(c1)c1nc(c(s1)C(=O)O)C
• InChI: InChI=1S/C9H6BrNO2S2/c1-4-7(9(12)13)15-8(11-4)6-2-5(10)3-14-6/h2-3H,1H3,(H,12,13)
• InChIKey: IIAUFLOIXNBEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-bromothiophen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11207800
• PubChem SID: 164317462
• PubChem CID: 43155313

CALCULATED PROPERTIES

• Acid pKa: 3.0568097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71236604
• LogD (pH = 7.4): -0.34351838
• Log P: 3.124102
• Molar Refractivity: 72.5125 cm^3
• Polarizability: 24.22826 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 3.701

Product Information

• Purity: 95%