2-{2-[(4-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115897
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(nc(CC(=O)O)cs1)Nc1nccc(c1)C
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1nccc(c1)C
• InChI: InChI=1S/C11H11N3O2S/c1-7-2-3-12-9(4-7)14-11-13-8(6-17-11)5-10(15)16/h2-4,6H,5H2,1H3,(H,15,16)(H,12,13,14)
• InChIKey: UJMPXEAURLPACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(4-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(4-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11908565
• PubChem SID: 162100740
• PubChem CID: 39150117

CALCULATED PROPERTIES

• Acid pKa: 3.802905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9373193
• LogD (pH = 7.4): -0.4067015
• Log P: 1.0781108
• Molar Refractivity: 63.3593 cm^3
• Polarizability: 23.965416 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.455

Product Information

• Purity: 95%