4-[3-(ethoxymethyl)-4-methoxyphenyl]-1,3-thiazol-2-amine

• ChemBase ID: 250548
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: n1c(csc1N)c1cc(c(cc1)OC)COCC
• Canonical SMILES: CCOCc1cc(ccc1OC)c1csc(n1)N
• InChI: InChI=1S/C13H16N2O2S/c1-3-17-7-10-6-9(4-5-12(10)16-2)11-8-18-13(14)15-11/h4-6,8H,3,7H2,1-2H3,(H2,14,15)
• InChIKey: CRMSNSZXNKVNBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[3-(ethoxymethyl)-4-methoxyphenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD07352231
• PubChem SID: 164306458
• PubChem CID: 7064043

CALCULATED PROPERTIES

• Acid pKa: 16.70816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.579737
• LogD (pH = 7.4): 2.5951514
• Log P: 2.5953517
• Molar Refractivity: 72.9832 cm^3
• Polarizability: 28.9015 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.655

Product Information

• Purity: 95%