N-methyl-6-nitro-1,3-benzothiazol-2-amine

• ChemBase ID: 813483
• Molecular Formular: C8H7N3O2S
• Molecular Mass: 209.22508
• Monoisotopic Mass: 209.02589748
• SMILES: c12sc(nc1ccc(c2)[N+](=O)[O-])NC
• Canonical SMILES: CNc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7N3O2S/c1-9-8-10-6-3-2-5(11(12)13)4-7(6)14-8/h2-4H,1H3,(H,9,10)
• InChIKey: JMSNXQWUGURTSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-methyl-6-nitro-1,3-benzothiazol-2-amine
• Synonyms: 2-BENZOTHIAZOLAMINE, N-METHYL-6-NITRO-

Database IDs

• CAS Number: 132509-67-2

CALCULATED PROPERTIES

• Acid pKa: 16.108803
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2099802
• LogD (pH = 7.4): 2.2104778
• Log P: 2.210484
• Molar Refractivity: 53.1163 cm^3
• Polarizability: 20.494686 Å^3
• Polar Surface Area: 68.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%