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

• ChemBase ID: 115830
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(nc(CC(=O)O)cs1)Nc1cnccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1cccnc1
• InChI: InChI=1S/C10H9N3O2S/c14-9(15)4-8-6-16-10(13-8)12-7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,12,13)(H,14,15)
• InChIKey: ILMMJYVRONVHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652964
• PubChem SID: 162100698
• PubChem CID: 49657851

CALCULATED PROPERTIES

• Acid pKa: 3.9523249
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.11725688
• LogD (pH = 7.4): -1.4250555
• Log P: 0.34385183
• Molar Refractivity: 58.0046 cm^3
• Polarizability: 22.212729 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.714

Product Information

• Purity: 95+%