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

• ChemBase ID: 100985
• Molecular Formular: C7H5N3O2S
• Molecular Mass: 195.1985
• Monoisotopic Mass: 195.01024742
• SMILES: c12c(nsc2ccc([N+](=O)[O-])c1)N
• Canonical SMILES: [O-][N+](=O)c1cc2c(N)nsc2cc1
• InChI: InChI=1S/C7H5N3O2S/c8-7-5-3-4(10(11)12)1-2-6(5)13-9-7/h1-3H,(H2,8,9)
• InChIKey: LDTCWISGJYTXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1,2-benzothiazol-3-amine
• IUPAC Traditional name: 5-nitro-1,2-benzothiazol-3-amine
• Synonyms: 5-nitro-1,2-benzisothiazol-3-amine; 3-Amino-5-nitrobenzisothiazole; 5-Nitrobenzo[d]isothiazol-3-amine; 3-氨基-5-硝基苯并异噻唑

Database IDs

• CAS Number: 84987-89-3; 84387-89-3
• MDL Number: MFCD00270828
• PubChem SID: 24874275; 162086724
• PubChem CID: 158638

CALCULATED PROPERTIES

• Acid pKa: 17.189028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7436186
• LogD (pH = 7.4): 1.7439536
• Log P: 1.7439579
• Molar Refractivity: 49.5677 cm^3
• Polarizability: 18.659191 Å^3
• Polar Surface Area: 82.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H5N3O2S

DETAILS

Sigma Aldrich - 522457

Packaging
5 g in glass bottle