4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylic acid

• ChemBase ID: 807425
• Molecular Formular: C11H10N2O2S
• Molecular Mass: 234.2743
• Monoisotopic Mass: 234.04629857
• SMILES: s1c(nc(c1)c1ccc(cc1)CN)C(=O)O
• Canonical SMILES: NCc1ccc(cc1)c1csc(n1)C(=O)O
• InChI: InChI=1S/C11H10N2O2S/c12-5-7-1-3-8(4-2-7)9-6-16-10(13-9)11(14)15/h1-4,6H,5,12H2,(H,14,15)
• InChIKey: OAYUJDXMUNSPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• IUPAC Traditional name: 4-[4-(aminomethyl)phenyl]-1,3-thiazole-2-carboxylic acid
• Synonyms: 4-(4-AMINOMETHYL-PHENYL)-THIAZOLE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.9470742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4376046
• LogD (pH = 7.4): -0.44043738
• Log P: -0.43702173
• Molar Refractivity: 61.2374 cm^3
• Polarizability: 24.76598 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%