4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 257172
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: c1(c(nc(s1)Cc1ncccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)Cc1ccccn1
• InChI: InChI=1S/C11H10N2O2S/c1-7-10(11(14)15)16-9(13-7)6-8-4-2-3-5-12-8/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: ZUYWDWYKNJLVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11099601
• PubChem SID: 164313082
• PubChem CID: 39869851

CALCULATED PROPERTIES

• Acid pKa: 3.0198655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6258936
• LogD (pH = 7.4): -1.7674702
• Log P: 0.39180812
• Molar Refractivity: 59.5319 cm^3
• Polarizability: 22.726482 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.4

Product Information

• Purity: 95%