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

• ChemBase ID: 803988
• Molecular Formular: C10H10N2OS
• Molecular Mass: 206.2642
• Monoisotopic Mass: 206.05138395
• SMILES: c1(cc(ccc1)Nc1scc(n1)C)O
• Canonical SMILES: Oc1cccc(c1)Nc1scc(n1)C
• InChI: InChI=1S/C10H10N2OS/c1-7-6-14-10(11-7)12-8-3-2-4-9(13)5-8/h2-6,13H,1H3,(H,11,12)
• InChIKey: TZYAWYDZCZEFPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1843-19-2

CALCULATED PROPERTIES

• Acid pKa: 9.647026
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5811396
• LogD (pH = 7.4): 2.581545
• Log P: 2.5840192
• Molar Refractivity: 55.7983 cm^3
• Polarizability: 21.20015 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%