4-(4-methoxyphenyl)-2-methyl-1,3-thiazole

• ChemBase ID: 229141
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: n1c(csc1C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1csc(n1)C
• InChI: InChI=1S/C11H11NOS/c1-8-12-11(7-14-8)9-3-5-10(13-2)6-4-9/h3-7H,1-2H3
• InChIKey: OVKCVKLSCKKRJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-methyl-1,3-thiazole
• Synonyms: 4-(4-Methoxy-phenyl)-2-methyl-thiazole

Database IDs

• CAS Number: 50834-78-1
• MDL Number: MFCD00460502
• PubChem SID: 164285051
• PubChem CID: 768765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6300318
• LogD (pH = 7.4): 2.6305017
• Log P: 2.6305077
• Molar Refractivity: 56.9345 cm^3
• Polarizability: 23.329428 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%