2-[2-(pyridine-4-amido)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 117323
• Molecular Formular: C11H9N3O3S
• Molecular Mass: 263.27246
• Monoisotopic Mass: 263.03646216
• SMILES: c1(NC(=O)c2ccncc2)nc(CC(=O)O)cs1
• Canonical SMILES: OC(=O)Cc1csc(n1)NC(=O)c1ccncc1
• InChI: InChI=1S/C11H9N3O3S/c15-9(16)5-8-6-18-11(13-8)14-10(17)7-1-3-12-4-2-7/h1-4,6H,5H2,(H,15,16)(H,13,14,17)
• InChIKey: UHQOHBUNIPJOBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridine-4-amido)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(pyridine-4-amido)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(Isonicotinoylamino)-1,3-thiazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD09045889
• PubChem SID: 162102514
• PubChem CID: 16773535

CALCULATED PROPERTIES

• Acid pKa: 3.4122307
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9435332
• LogD (pH = 7.4): -2.212803
• Log P: 0.9538799
• Molar Refractivity: 65.0519 cm^3
• Polarizability: 24.162563 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.286

Product Information

• Purity: 95+%