2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)amino]phenol

• ChemBase ID: 803990
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: c1(c(ccc(c1)Nc1scc(n1)C)C)O
• Canonical SMILES: Cc1csc(n1)Nc1ccc(c(c1)O)C
• InChI: InChI=1S/C11H12N2OS/c1-7-3-4-9(5-10(7)14)13-11-12-8(2)6-15-11/h3-6,14H,1-2H3,(H,12,13)
• InChIKey: QSMXOMBNIZWIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)amino]phenol
• IUPAC Traditional name: 2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)amino]phenol
• Synonyms: 5-(4-METHYLTHIAZOL-2-YLAMINO)-2-METHYLPHENOL

Database IDs

• CAS Number: 933045-63-7

CALCULATED PROPERTIES

• Acid pKa: 9.933861
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0945623
• LogD (pH = 7.4): 3.0961428
• Log P: 3.0974407
• Molar Refractivity: 60.8395 cm^3
• Polarizability: 22.96123 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%