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

• ChemBase ID: 250082
• Molecular Formular: C9H7NO2S2
• Molecular Mass: 225.28738
• Monoisotopic Mass: 224.99182047
• SMILES: c1(nc(CC(=O)O)cs1)c1cscc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cscc1
• InChI: InChI=1S/C9H7NO2S2/c11-8(12)3-7-5-14-9(10-7)6-1-2-13-4-6/h1-2,4-5H,3H2,(H,11,12)
• InChIKey: SRJPLNCSOGDLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339193
• PubChem SID: 164305992
• PubChem CID: 7130629

CALCULATED PROPERTIES

• Acid pKa: 4.1786737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.109691
• LogD (pH = 7.4): -0.5952395
• Log P: 2.4608495
• Molar Refractivity: 64.4094 cm^3
• Polarizability: 21.309334 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.537

Product Information

• Purity: 95%