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

• ChemBase ID: 115886
• Molecular Formular: C9H7N3O2S
• Molecular Mass: 221.23578
• Monoisotopic Mass: 221.02589748
• SMILES: c1(nc(sc1)Nc1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1cccnc1
• InChI: InChI=1S/C9H7N3O2S/c13-8(14)7-5-15-9(12-7)11-6-2-1-3-10-4-6/h1-5H,(H,11,12)(H,13,14)
• InChIKey: DAVHHVODAQQKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21091741
• PubChem SID: 162101385
• PubChem CID: 52903584

CALCULATED PROPERTIES

• Acid pKa: 3.9059846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18451443
• LogD (pH = 7.4): -1.3734081
• Log P: 0.4180484
• Molar Refractivity: 53.9532 cm^3
• Polarizability: 20.386627 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.626

Product Information

• Purity: 95%