4-chloro-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 796645
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: s1c(nc(c1)Cl)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNc1scc(n1)Cl
• InChI: InChI=1S/C11H11ClN2OS/c1-15-9-4-2-8(3-5-9)6-13-11-14-10(12)7-16-11/h2-5,7H,6H2,1H3,(H,13,14)
• InChIKey: JMEYYGYCCBVLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-chloro-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-Chloro-N-(4-Methoxybenzyl)thiazol-2-aMine

Database IDs

• CAS Number: 1346809-24-2

CALCULATED PROPERTIES

• Acid pKa: 14.440617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1800582
• LogD (pH = 7.4): 3.18009
• Log P: 3.1800904
• Molar Refractivity: 67.8754 cm^3
• Polarizability: 25.164682 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%