2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 258601
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(n2c(ccc2C)C)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)n1c(C)ccc1C
• InChI: InChI=1S/C11H12N2O2S/c1-7-3-4-8(2)13(7)11-12-9(6-16-11)5-10(14)15/h3-4,6H,5H2,1-2H3,(H,14,15)
• InChIKey: NKTLWAFEJJIOJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: 2-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09740169
• PubChem SID: 164314511
• PubChem CID: 16793348

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.803939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1017512
• LogD (pH = 7.4): -0.6855181
• Log P: 1.8806
• Molar Refractivity: 71.7271 cm^3
• Polarizability: 23.192265 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.927

Product Information

• Purity: 95%