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

• ChemBase ID: 229734
• Molecular Formular: C11H12N2O2S
• Molecular Mass: 236.29018
• Monoisotopic Mass: 236.06194863
• SMILES: n1c(scc1COc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)OCc1csc(n1)N
• InChI: InChI=1S/C11H12N2O2S/c1-14-9-2-4-10(5-3-9)15-6-8-7-16-11(12)13-8/h2-5,7H,6H2,1H3,(H2,12,13)
• InChIKey: CKPKSYMUFZYYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenoxymethyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxyphenoxymethyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Methoxy-phenoxymethyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD06660609
• PubChem SID: 164285644
• PubChem CID: 3870776

CALCULATED PROPERTIES

• Acid pKa: 16.621346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9608276
• LogD (pH = 7.4): 1.9777448
• Log P: 1.9779651
• Molar Refractivity: 62.4569 cm^3
• Polarizability: 23.88665 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%