2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115891
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(nc(Nc2ncccc2)sc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ccccn1
• InChI: InChI=1S/C9H7N3O2S/c13-8(14)6-5-15-9(11-6)12-7-3-1-2-4-10-7/h1-5H,(H,13,14)(H,10,11,12)
• InChIKey: BPCKVRSSTCYOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686227
• PubChem SID: 162100470
• PubChem CID: 18322931

CALCULATED PROPERTIES

• Acid pKa: 3.870677
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5696657
• LogD (pH = 7.4): -0.990907
• Log P: 1.05968
• Molar Refractivity: 54.2667 cm^3
• Polarizability: 20.388 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298 - 300°C
• Partition Coefficient: 1.032
• Hydrophobicity(logP): 2.105

Product Information

• Purity: 95%