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

• ChemBase ID: 30016
• Molecular Formular: C6H4ClN3S
• Molecular Mass: 185.63406
• Monoisotopic Mass: 184.98144582
• SMILES: c12c(c(ccc1nsn2)Cl)N
• Canonical SMILES: Clc1ccc2c(c1N)nsn2
• InChI: InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2
• InChIKey: MURNIACGGUSMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 30536-19-7
• MDL Number: MFCD00465908
• PubChem SID: 160993323
• PubChem CID: 771620

CALCULATED PROPERTIES

• Acid pKa: 15.128989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8919908
• LogD (pH = 7.4): 1.8919935
• Log P: 1.8919936
• Molar Refractivity: 46.0456 cm^3
• Polarizability: 17.823545 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Brown Solid
• Melting Point: 83-85°C; 89 - 91°C
• Hydrophobicity(logP): 2.479

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%