5,7-dichloro-2,1,3-benzothiadiazol-4-amine

• ChemBase ID: 78218
• Molecular Formular: C6H3Cl2N3S
• Molecular Mass: 220.07912
• Monoisotopic Mass: 218.94247347
• SMILES: n1c2c(cc(c(c2ns1)N)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1N)nsn2
• InChI: InChI=1S/C6H3Cl2N3S/c7-2-1-3(8)5-6(4(2)9)11-12-10-5/h1H,9H2
• InChIKey: BHDCZIZWPKHDHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dichloro-2,1,3-benzothiadiazol-4-amine
• IUPAC Traditional name: 5,7-dichloro-2,1,3-benzothiadiazol-4-amine
• Synonyms: 4-Amino-5,7-dichloro-2,1,3-benzothiadiazole

Database IDs

• PubChem SID: 162104443
• PubChem CID: 305681

CALCULATED PROPERTIES

• Acid pKa: 15.033231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.496038
• LogD (pH = 7.4): 2.4960382
• Log P: 2.4960382
• Molar Refractivity: 50.8504 cm^3
• Polarizability: 19.786375 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true