6-nitro-2-(piperazin-1-yl)-1,3-benzothiazole

• ChemBase ID: 113258
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)N1CCNCC1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)sc(n2)N1CCNCC1
• InChI: InChI=1S/C11H12N4O2S/c16-15(17)8-1-2-9-10(7-8)18-11(13-9)14-5-3-12-4-6-14/h1-2,7,12H,3-6H2
• InChIKey: RBZWYLUVTPLLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-(piperazin-1-yl)-1,3-benzothiazole
• IUPAC Traditional name: 6-nitro-2-(piperazin-1-yl)-1,3-benzothiazole
• Synonyms: 6-Nitro-2-piperazin-1-yl-1,3-benzothiazole

Database IDs

• MDL Number: MFCD01203884
• PubChem SID: 162098905
• PubChem CID: 766012

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5914799
• LogD (pH = 7.4): 1.0261177
• Log P: 2.3098214
• Molar Refractivity: 69.1107 cm^3
• Polarizability: 26.806276 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.465

Product Information

• Purity: 95+%