4-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 245639
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1(c(nc(s1)NCCc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(nc1C)NCCc1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-9-11(12(16)17)18-13(15-9)14-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,14,15)(H,16,17)
• InChIKey: ZQAAQDNDAUTZRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-methyl-2-[(2-phenylethyl)amino]-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD06655311
• PubChem SID: 164301549
• PubChem CID: 4961858

CALCULATED PROPERTIES

• Acid pKa: 3.9035244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1083151
• LogD (pH = 7.4): -0.49494004
• Log P: 2.7235935
• Molar Refractivity: 71.9329 cm^3
• Polarizability: 26.57262 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 3.474

Product Information

• Purity: 95%