methyl 1,3-benzothiazole-7-carboxylate

• ChemBase ID: 291897
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: COC(=O)c1cccc2c1scn2
• Canonical SMILES: COC(=O)c1cccc2c1scn2
• InChI: InChI=1S/C9H7NO2S/c1-12-9(11)6-3-2-4-7-8(6)13-5-10-7/h2-5H,1H3
• InChIKey: SVEZOHPWBLWBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,3-benzothiazole-7-carboxylate
• IUPAC Traditional name: methyl 1,3-benzothiazole-7-carboxylate
• Synonyms: Methyl benzo[d]thiazole-7-carboxylate

Database IDs

• CAS Number: 1038509-28-2
• MDL Number: MFCD13190218
• PubChem SID: 180677428
• PubChem CID: 59316815

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1169398
• LogD (pH = 7.4): 2.1169486
• Log P: 2.1169488
• Molar Refractivity: 49.154 cm^3
• Polarizability: 20.055283 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%