ethyl 2-methyl-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 43386
• Molecular Formular: C11H11NO2S
• Molecular Mass: 221.27554
• Monoisotopic Mass: 221.0510496
• SMILES: n1c(sc2c1ccc(C(=O)OCC)c2)C
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C11H11NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h4-6H,3H2,1-2H3
• InChIKey: XLUVVPRHNXGQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: ethyl 2-methyl-1,3-benzothiazole-6-carboxylate
• Synonyms: Ethyl 2-methyl-1,3-benzothiazole-6-carboxylate

Database IDs

• CAS Number: 103646-25-9
• MDL Number: MFCD00226438
• PubChem SID: 162048149
• PubChem CID: 640775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5964334
• LogD (pH = 7.4): 2.5968165
• Log P: 2.5968213
• Molar Refractivity: 58.3433 cm^3
• Polarizability: 23.64707 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%