2-(pyridine-4-amido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117321
• Molecular Formular: C10H7N3O3S
• Molecular Mass: 249.24588
• Monoisotopic Mass: 249.0208121
• SMILES: c1(nc(NC(=O)c2ccncc2)sc1)C(=O)O
• Canonical SMILES: O=C(c1ccncc1)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C10H7N3O3S/c14-8(6-1-3-11-4-2-6)13-10-12-7(5-17-10)9(15)16/h1-5H,(H,15,16)(H,12,13,14)
• InChIKey: WMHYUQRJCIOYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridine-4-amido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridine-4-amido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(Isonicotinoylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564906
• PubChem SID: 162102273
• PubChem CID: 28858172

CALCULATED PROPERTIES

• Acid pKa: 3.208091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0776585
• LogD (pH = 7.4): -2.2235415
• Log P: 0.94925123
• Molar Refractivity: 61.0005 cm^3
• Polarizability: 22.341213 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.198

Product Information

• Purity: 95+%