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

• ChemBase ID: 117592
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1c(n2cccc2)scc1C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)n1cccc1
• InChI: InChI=1S/C8H6N2O2S/c11-7(12)6-5-13-8(9-6)10-3-1-2-4-10/h1-5H,(H,11,12)
• InChIKey: GQBLTVLHOARDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653221
• PubChem SID: 162102741
• PubChem CID: 20886505

CALCULATED PROPERTIES

• Acid pKa: 3.1718676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57764155
• LogD (pH = 7.4): -1.8366365
• Log P: 1.7366
• Molar Refractivity: 57.3763 cm^3
• Polarizability: 17.862167 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.456

Product Information

• Purity: 95+%