4-(2-amino-1,3-thiazol-4-yl)-2,6-dimethylphenol

• ChemBase ID: 40894
• Molecular Formular: C11H12N2OS
• Molecular Mass: 220.29078
• Monoisotopic Mass: 220.06703401
• SMILES: n1c(c2cc(c(c(c2)C)O)C)csc1N
• Canonical SMILES: Nc1scc(n1)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C11H12N2OS/c1-6-3-8(4-7(2)10(6)14)9-5-15-11(12)13-9/h3-5,14H,1-2H3,(H2,12,13)
• InChIKey: WJPPIXIXQOGLGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-amino-1,3-thiazol-4-yl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-(2-amino-1,3-thiazol-4-yl)-2,6-dimethylphenol
• Synonyms: 4-(2-Amino-1,3-thiazol-4-yl)-2,6-dimethylbenzenol

Database IDs

• MDL Number: MFCD04117801
• PubChem SID: 162045657
• PubChem CID: 2763702

CALCULATED PROPERTIES

• Acid pKa: 10.190402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2280812
• LogD (pH = 7.4): 3.2428155
• Log P: 3.2437158
• Molar Refractivity: 62.2676 cm^3
• Polarizability: 24.307537 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 130 °C; 126-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%