4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 18080
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(nc(sc1)N)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1csc(n1)N)OC
• InChI: InChI=1S/C11H12N2O2S/c1-14-7-3-4-10(15-2)8(5-7)9-6-16-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
• InChIKey: FXGVKHSZIMCUTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,5-Dimethoxy-phenyl)-thiazol-2-ylamine; 4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine

Database IDs

• CAS Number: 74605-12-2
• MDL Number: MFCD02663891
• PubChem SID: 160981387
• PubChem CID: 675262

CALCULATED PROPERTIES

• Acid pKa: 16.635763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1928084
• LogD (pH = 7.4): 2.204939
• Log P: 2.2050958
• Molar Refractivity: 63.1307 cm^3
• Polarizability: 25.219109 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Partition Coefficient: 2.03
• Hydrophobicity(logP): 1.852

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%