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

• ChemBase ID: 257173
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: n1c(scc1CC(=O)O)Cc1ncccc1
• Canonical SMILES: OC(=O)Cc1csc(n1)Cc1ccccn1
• InChI: InChI=1S/C11H10N2O2S/c14-11(15)6-9-7-16-10(13-9)5-8-3-1-2-4-12-8/h1-4,7H,5-6H2,(H,14,15)
• InChIKey: KVSHSFJYIBHWOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099602
• PubChem SID: 164313083
• PubChem CID: 39869854

CALCULATED PROPERTIES

• Acid pKa: 3.6976278
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.107417494
• LogD (pH = 7.4): -1.455414
• Log P: 0.9681922
• Molar Refractivity: 58.8357 cm^3
• Polarizability: 22.806843 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.328

Product Information

• Purity: 95%