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

• ChemBase ID: 40997
• Molecular Formular: C8H5NO2S2
• Molecular Mass: 211.2608
• Monoisotopic Mass: 210.97617041
• SMILES: c1(nc(sc1)c1sccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C8H5NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-4H,(H,10,11)
• InChIKey: FGKCNTGJZXHKFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Thien-2-yl)-1,3-thiazole-4-carboxylic acid; 2-Thiophen-2-yl-thiazole-4-carboxylic acid; 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid; 2-thien-2-yl-1,3-thiazole-4-carboxylic acid; 2-(Thiophen-2-yl)thiazole-4-carboxylic acid; 2-(2-Thienyl)thiazole-4-carboxylic acid; (Thiophen-2-yl)thiazole-4-carboxylic acid; 2-(2-Thienyl)-1,3-thiazole-4-carboxylic acid; 2-(2-噻吩基)噻唑-4-羧酸

Database IDs

• CAS Number: 24044-07-3
• MDL Number: MFCD01936014
• PubChem SID: 162045760
• PubChem CID: 2776317

CALCULATED PROPERTIES

• Acid pKa: 3.1717572
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17296511
• LogD (pH = 7.4): -0.97300404
• Log P: 2.47739
• Molar Refractivity: 60.1421 cm^3
• Polarizability: 19.491852 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 16 - 18°C; 165 - 167 °C; 165-167°C
• Partition Coefficient: 0.989
• Hydrophobicity(logP): 3.036

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H5NO2S2

DETAILS

Sigma Aldrich - CBR00429

Other Notes
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