1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 251928
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: c1(cc(n(c1)C)C(=O)O)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1cn(c(c1)C(=O)O)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-11-8(5-15-6)7-3-9(10(13)14)12(2)4-7/h3-5H,1-2H3,(H,13,14)
• InChIKey: PBMHNTULTGNALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxylic acid
• Synonyms: 1-methyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD07843123
• PubChem SID: 164307838
• PubChem CID: 8934579

CALCULATED PROPERTIES

• Acid pKa: 3.4405508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42979154
• LogD (pH = 7.4): -1.7365099
• Log P: 1.4061995
• Molar Refractivity: 57.2605 cm^3
• Polarizability: 22.628315 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.107

Product Information

• Purity: 95%