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

• ChemBase ID: 115829
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ncccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccccn1
• InChI: InChI=1S/C10H9N3O2S/c14-9(15)5-7-6-16-10(12-7)13-8-3-1-2-4-11-8/h1-4,6H,5H2,(H,14,15)(H,11,12,13)
• InChIKey: WRNWCPKKXRFQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631675
• PubChem SID: 162101421
• PubChem CID: 49657850

CALCULATED PROPERTIES

• Acid pKa: 3.811445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44674352
• LogD (pH = 7.4): -1.0669142
• Log P: 0.9508702
• Molar Refractivity: 58.3181 cm^3
• Polarizability: 22.214127 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.12

Product Information

• Purity: 95+%