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

• ChemBase ID: 28648
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c12c([N+](=O)[O-])cccc2sc(n1)N
• Canonical SMILES: Nc1sc2c(n1)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2S/c8-7-9-6-4(10(11)12)2-1-3-5(6)13-7/h1-3H,(H2,8,9)
• InChIKey: XPYJFCKUPMJFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-nitro-1,3-benzothiazol-2-amine
• Synonyms: 4-Nitrobenzo[d]thiazol-2-amine; 4-Nitro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 6973-51-9
• MDL Number: MFCD00819610
• PubChem SID: 160991955
• PubChem CID: 238934

CALCULATED PROPERTIES

• Acid pKa: 15.258617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9087585
• LogD (pH = 7.4): 1.9087797
• Log P: 1.90878
• Molar Refractivity: 47.6229 cm^3
• Polarizability: 18.67111 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+%