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

• ChemBase ID: 18162
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c(c2c(cc(cc2)OC)OC)csc1N
• Canonical SMILES: COc1cc(OC)ccc1c1csc(n1)N
• InChI: InChI=1S/C11H12N2O2S/c1-14-7-3-4-8(10(5-7)15-2)9-6-16-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
• InChIKey: NRGCDEWBJMQJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 23111-45-7
• MDL Number: MFCD02049275
• PubChem SID: 160981469
• PubChem CID: 745277

CALCULATED PROPERTIES

• Acid pKa: 16.650118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1924353
• LogD (pH = 7.4): 2.204934
• Log P: 2.2050958
• Molar Refractivity: 63.1307 cm^3
• Polarizability: 25.215874 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.03
• Hydrophobicity(logP): 1.852

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%