1,3-benzothiazole-6-carboxamide

• ChemBase ID: 297276
• Molecular Formular: C8H6N2OS
• Molecular Mass: 178.21104
• Monoisotopic Mass: 178.02008382
• SMILES: c1cc2c(cc1C(=O)N)scn2
• Canonical SMILES: NC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C8H6N2OS/c9-8(11)5-1-2-6-7(3-5)12-4-10-6/h1-4H,(H2,9,11)
• InChIKey: IQFCJGFQUZORLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 1,3-benzothiazole-6-carboxamide
• Synonyms: Benzothiazole-6-carboxamide

Database IDs

• CAS Number: 101084-51-9
• MDL Number: MFCD11643189
• PubChem SID: 180682807
• PubChem CID: 43236343

CALCULATED PROPERTIES

• Polarizability: 18.459265 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.212618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96403575
• LogD (pH = 7.4): 0.96411115
• Log P: 0.96411204
• Molar Refractivity: 46.2071 cm^3

PROPERTIES

Physical Property

• Melting Point: 245-246°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%