4-chloro-2,1,3-benzothiadiazol-5-amine

• ChemBase ID: 14696
• Molecular Formular: C6H4ClN3S
• Molecular Mass: 185.63406
• Monoisotopic Mass: 184.98144582
• SMILES: c12c(ccc(c1Cl)N)nsn2
• Canonical SMILES: Nc1ccc2c(c1Cl)nsn2
• InChI: InChI=1S/C6H4ClN3S/c7-5-3(8)1-2-4-6(5)10-11-9-4/h1-2H,8H2
• InChIKey: RAFNDUBDHJMEDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,1,3-benzothiadiazol-5-amine
• IUPAC Traditional name: 4-chloro-2,1,3-benzothiadiazol-5-amine
• Synonyms: 4-Chloro-benzo[1,2,5]thiadiazol-5-ylamine

Database IDs

• MDL Number: MFCD00457945
• PubChem SID: 160978003
• PubChem CID: 713863

CALCULATED PROPERTIES

• Acid pKa: 19.151701
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8919768
• LogD (pH = 7.4): 1.8919934
• Log P: 1.8919936
• Molar Refractivity: 46.0456 cm^3
• Polarizability: 17.853132 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false