methyl 1,2,3-benzothiadiazole-5-carboxylate

• ChemBase ID: 74163
• Molecular Formular: C8H6N2O2S
• Molecular Mass: 194.21044
• Monoisotopic Mass: 194.01499844
• SMILES: n1nc2c(ccc(c2)C(=O)OC)s1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nns2
• InChI: InChI=1S/C8H6N2O2S/c1-12-8(11)5-2-3-7-6(4-5)9-10-13-7/h2-4H,1H3
• InChIKey: JCRFJMHWEAYQAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3-benzothiadiazole-5-carboxylate
• IUPAC Traditional name: methyl 1,2,3-benzothiadiazole-5-carboxylate
• Synonyms: 5-(Methoxycarbonyl)-1,2,3-benzothiadiazole; Methyl 1,2,3-benzothiadiazole-5-carboxylate

Database IDs

• CAS Number: 23616-15-1
• MDL Number: MFCD01566550
• PubChem SID: 162039082
• PubChem CID: 2736813

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0468936
• LogD (pH = 7.4): 2.0468936
• Log P: 2.0468936
• Molar Refractivity: 48.2436 cm^3
• Polarizability: 19.233324 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%