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

• ChemBase ID: 250541
• Molecular Formular: C9H8N2O2S
• Molecular Mass: 208.23702
• Monoisotopic Mass: 208.03064851
• SMILES: c1(c2nc(sc2)C)cc([nH]c1)C(=O)O
• Canonical SMILES: Cc1scc(n1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C9H8N2O2S/c1-5-11-8(4-14-5)6-2-7(9(12)13)10-3-6/h2-4,10H,1H3,(H,12,13)
• InChIKey: OHPWUXLRWDOXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 871547-64-7
• MDL Number: MFCD07352167
• PubChem SID: 164306451
• PubChem CID: 7131217

CALCULATED PROPERTIES

• Acid pKa: 3.633504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.44943935
• LogD (pH = 7.4): -1.8971461
• Log P: 1.233964
• Molar Refractivity: 52.3638 cm^3
• Polarizability: 20.872562 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%; 95+%