2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 59692
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(nc(CC(=O)O)cs1)c1sccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C9H7NO2S2/c11-8(12)4-6-5-14-9(10-6)7-2-1-3-13-7/h1-3,5H,4H2,(H,11,12)
• InChIKey: PSWAJRIIRPRMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(thiophen-2-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: (2-thien-2-yl-1,3-thiazol-4-yl)acetic acid; 2-(2-(thiophen-2-yl)thiazol-4-yl)acetic acid; [2-(2-Thienyl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD06655245
• PubChem SID: 162064455
• PubChem CID: 4837913

CALCULATED PROPERTIES

• Acid pKa: 4.1774273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1133242
• LogD (pH = 7.4): -0.59393054
• Log P: 2.4575555
• Molar Refractivity: 64.1935 cm^3
• Polarizability: 21.318363 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.747

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%