2-{2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 115902
• Molecular Formular: C10H8ClN3O2S
• Molecular Mass: 269.70742
• Monoisotopic Mass: 269.00257519
• SMILES: c1(nc(CC(=O)O)cs1)Nc1ncc(Cl)cc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Nc1ccc(cn1)Cl
• InChI: InChI=1S/C10H8ClN3O2S/c11-6-1-2-8(12-4-6)14-10-13-7(5-17-10)3-9(15)16/h1-2,4-5H,3H2,(H,15,16)(H,12,13,14)
• InChIKey: WIOGHRQAKIRMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(5-chloropyridin-2-yl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD11908575
• PubChem SID: 162102164
• PubChem CID: 39150125

CALCULATED PROPERTIES

• Acid pKa: 3.8892248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8880181
• LogD (pH = 7.4): -0.57374716
• Log P: 2.2207098
• Molar Refractivity: 63.1229 cm^3
• Polarizability: 24.168371 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.711

Product Information

• Purity: 95%