2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 242023
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(c2n(c(cc2)C)C)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(n1C)C
• InChI: InChI=1S/C10H10N2O2S/c1-6-3-4-8(12(6)2)9-11-7(5-15-9)10(13)14/h3-5H,1-2H3,(H,13,14)
• InChIKey: OMVBWGOVOFYKNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(1,5-dimethylpyrrol-2-yl)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD22628350
• PubChem SID: 164297933
• PubChem CID: 71756923

CALCULATED PROPERTIES

• Acid pKa: 3.1727257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18100746
• LogD (pH = 7.4): -1.3270193
• Log P: 2.1233647
• Molar Refractivity: 67.9349 cm^3
• Polarizability: 21.992922 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%