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

• ChemBase ID: 14928
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: c1(c2csc(n2)N)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)N
• InChI: InChI=1S/C11H12N2O2S/c1-14-9-4-3-7(5-10(9)15-2)8-6-16-11(12)13-8/h3-6H,1-2H3,(H2,12,13)
• InChIKey: QNLNRENPKAQTMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 51837-85-5
• MDL Number: MFCD01088726
• PubChem SID: 160978235
• PubChem CID: 332397

CALCULATED PROPERTIES

• Acid pKa: 16.702074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1897025
• LogD (pH = 7.4): 2.2048984
• Log P: 2.2050958
• Molar Refractivity: 63.1307 cm^3
• Polarizability: 25.212326 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.78674
• Hydrophobicity(logP): 2.062

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%