2,1,3-benzothiadiazol-5-amine

• ChemBase ID: 25188
• Molecular Formular: C6H5N3S
• Molecular Mass: 151.189
• Monoisotopic Mass: 151.02041818
• SMILES: c12c(nsn1)ccc(c2)N
• Canonical SMILES: Nc1ccc2c(c1)nsn2
• InChI: InChI=1S/C6H5N3S/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,7H2
• InChIKey: JRJPKRSKPOCUEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzothiadiazol-5-amine
• IUPAC Traditional name: 2,1,3-benzothiadiazol-5-amine
• Synonyms: 5-Amino-2,1,3-benzothiadiazole; 2,1,3-Benzothiadiazol-5-amine

Database IDs

• CAS Number: 874-37-3
• MDL Number: MFCD00185826
• PubChem SID: 160988495
• PubChem CID: 314313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2876574
• LogD (pH = 7.4): 1.2879453
• Log P: 1.287949
• Molar Refractivity: 41.2408 cm^3
• Polarizability: 15.919481 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-115°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%