5,7-dichloro-2λ4,1,3-benzothiadiazol-4-amine

• ChemBase ID: 233988
• Molecular Formular: C6H3Cl2N3S
• Molecular Mass: 220.07912
• Monoisotopic Mass: 218.94247347
• SMILES: c12c(nsn1)c(cc(c2N)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-2λ^4,1,3-benzothiadiazol-4-amine
• IUPAC Traditional name: 5,7-dichloro-2λ^4,1,3-benzothiadiazol-4-amine
• Synonyms: 4-amino-5,7-dichloro-2,1,3-benzothiadiazol

Database IDs

• MDL Number: MFCD06335070
• PubChem SID: 164289898
• PubChem CID: 305681

CALCULATED PROPERTIES

• Acid pKa: 14.220326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3794556
• LogD (pH = 7.4): 3.3794556
• Log P: 3.3794556
• Molar Refractivity: 54.3848 cm^3
• Polarizability: 19.372755 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.213

Product Information

• Purity: 95%