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

• ChemBase ID: 28650
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: n1c(sc2c1cc([N+](=O)[O-])cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2S/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H,(H2,8,9)
• InChIKey: FISVWAMPAATJLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5-nitro-1,3-benzothiazol-2-amine
• Synonyms: 5-Nitro-1,3-benzothiazol-2-amine; 5-Nitrobenzothiazol-2-ylamine

Database IDs

• CAS Number: 73458-39-6
• MDL Number: MFCD00160073
• PubChem SID: 160991957
• PubChem CID: 2754759

CALCULATED PROPERTIES

• Acid pKa: 16.074986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9082644
• LogD (pH = 7.4): 1.9087735
• Log P: 1.90878
• Molar Refractivity: 47.6229 cm^3
• Polarizability: 18.660463 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%