methyl 3-(2-methyl-1,3-thiazol-4-yl)benzoate

• ChemBase ID: 77235
• Molecular Formular: C12H11NO2S
• Molecular Mass: 233.28624
• Monoisotopic Mass: 233.0510496
• SMILES: n1c(scc1c1cc(ccc1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cccc(c1)c1csc(n1)C
• InChI: InChI=1S/C12H11NO2S/c1-8-13-11(7-16-8)9-4-3-5-10(6-9)12(14)15-2/h3-7H,1-2H3
• InChIKey: MLILPQRJIOVKFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-methyl-1,3-thiazol-4-yl)benzoate
• IUPAC Traditional name: methyl 3-(2-methyl-1,3-thiazol-4-yl)benzoate
• Synonyms: Methyl 3-(2-methyl-1,3-thiazol-4-yl)benzoate 97%; 3-(2-Methyl-thiazol-4-yl)-benzoic acid methyl ester

Database IDs

• CAS Number: 850375-07-4
• MDL Number: MFCD06797464
• PubChem SID: 162042108
• PubChem CID: 7127784

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7911887
• LogD (pH = 7.4): 2.79165
• Log P: 2.791656
• Molar Refractivity: 62.4966 cm^3
• Polarizability: 25.224415 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-89°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%