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

• ChemBase ID: 122989
• Molecular Formular: C10H8N2O2S
• Molecular Mass: 220.24772
• Monoisotopic Mass: 220.03064851
• SMILES: c1(nc(CC(=O)O)cs1)c1cnccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)c1cccnc1
• InChI: InChI=1S/C10H8N2O2S/c13-9(14)4-8-6-15-10(12-8)7-2-1-3-11-5-7/h1-3,5-6H,4H2,(H,13,14)
• InChIKey: ZKEORNUIZYBTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31112-90-0
• MDL Number: MFCD06739824
• PubChem SID: 162217342
• PubChem CID: 4962605

CALCULATED PROPERTIES

• Acid pKa: 3.472281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06641846
• LogD (pH = 7.4): -1.601289
• Log P: 0.8400553
• Molar Refractivity: 65.1467 cm^3
• Polarizability: 21.711676 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 0.446

Product Information

• Purity: 95%