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

• ChemBase ID: 40999
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(sc(nc1C)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)c1cccs1
• InChI: InChI=1S/C9H7NO2S2/c1-5-7(9(11)12)14-8(10-5)6-3-2-4-13-6/h2-4H,1H3,(H,11,12)
• InChIKey: DSMGYNWKEJBPKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(thiophen-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-thien-2-yl-1,3-thiazole-5-carboxylic acid; 2-(2-Thienyl)-4-methylthiazole-5-carboxylic acid; 4-Methyl-2-(2-thienyl)thiazole-5-carboxylic acid; 4-Methyl-2-(2-thienyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• CAS Number: 209540-08-9
• MDL Number: MFCD01936004
• PubChem SID: 162045762
• PubChem CID: 2763746

CALCULATED PROPERTIES

• Acid pKa: 3.057607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.055731554
• LogD (pH = 7.4): -1.1121764
• Log P: 2.3553493
• Molar Refractivity: 64.8897 cm^3
• Polarizability: 21.241224 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 233 - 235 °C; 233-235°C; 238-242 °C
• Partition Coefficient: 1.652
• Hydrophobicity(logP): 2.815

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H7NO2S2

DETAILS

Sigma Aldrich - 733628

Packaging
500 mg in glass bottle