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

• ChemBase ID: 289530
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: Nc1nc2cccc([N+](=O)[O-])c2s1
• Canonical SMILES: Nc1nc2c(s1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2S/c8-7-9-4-2-1-3-5(10(11)12)6(4)13-7/h1-3H,(H2,8,9)
• InChIKey: JMRCAIHFSHXPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 7-nitro-1,3-benzothiazol-2-amine
• Synonyms: 7-Nitrobenzo[d]thiazol-2-amine; 2-AMINO-7-NITROBENZOTHIAZOLE

Database IDs

• CAS Number: 89793-81-7
• MDL Number: MFCD01237562
• PubChem SID: 180675061
• PubChem CID: 4325724

CALCULATED PROPERTIES

• Acid pKa: 15.205757
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9083784
• LogD (pH = 7.4): 1.908775
• Log P: 1.90878
• Molar Refractivity: 47.6229 cm^3
• Polarizability: 18.67216 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%