2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid

• ChemBase ID: 255376
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(c(n(c(c1)C)c1nccs1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(n(c1C)c1nccs1)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-5-8(9(13)14)7(2)12(6)10-11-3-4-15-10/h3-5H,1-2H3,(H,13,14)
• InChIKey: MMRRNHQDDPKVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxylic acid
• Synonyms: 2,5-dimethyl-1-(1,3-thiazol-2-yl)-1H-pyrrole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09732323
• PubChem SID: 164311286
• PubChem CID: 16785582

CALCULATED PROPERTIES

• Acid pKa: 3.4309378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74210304
• LogD (pH = 7.4): -2.1496813
• Log P: 1.1147376
• Molar Refractivity: 68.0477 cm^3
• Polarizability: 21.346807 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 2.122

Product Information

• Purity: 95%