5-nitro-2,1-benzothiazol-3-amine

• ChemBase ID: 248698
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c12cc([N+](=O)[O-])ccc2nsc1N
• Canonical SMILES: [O-][N+](=O)c1cc2c(N)snc2cc1
• InChI: InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)9-13-7/h1-3H,8H2
• InChIKey: SQBCSDZTDXLTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,1-benzothiazol-3-amine
• IUPAC Traditional name: 5-nitro-2,1-benzothiazol-3-amine
• Synonyms: 5-nitro-2,1-benzothiazol-3-amine

Database IDs

• MDL Number: MFCD01566407
• PubChem SID: 164304608
• PubChem CID: 84367

CALCULATED PROPERTIES

• Acid pKa: 16.936438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5940317
• LogD (pH = 7.4): 1.5952253
• Log P: 1.5952406
• Molar Refractivity: 49.2622 cm^3
• Polarizability: 18.668064 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%