2λ4,1,3-benzoselenadiazol-4-amine hydrochloride

• ChemBase ID: 233711
• Molecular Formular: C6H6ClN3Se
• Molecular Mass: 234.54494
• Monoisotopic Mass: 234.94154589
• SMILES: [se]1nc2c(n1)cccc2N.Cl
• Canonical SMILES: Nc1cccc2c1n[se]n2.Cl
• InChI: InChI=1S/C6H5N3Se.ClH/c7-4-2-1-3-5-6(4)9-10-8-5;/h1-3H,7H2;1H
• InChIKey: LLNBXENPQAVIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2λ^4,1,3-benzoselenadiazol-4-amine hydrochloride
• IUPAC Traditional name: 2λ^4,1,3-benzoselenadiazol-4-amine hydrochloride
• Synonyms: 4-amino-2,1,3-benzoselenadiazol hydrochloride

Database IDs

• MDL Number: MFCD08447181
• PubChem SID: 164289621
• PubChem CID: 43810413

CALCULATED PROPERTIES

• Acid pKa: 17.11635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6660992
• LogD (pH = 7.4): 1.6661
• Log P: 1.6661
• Molar Refractivity: 52.1343 cm^3
• Polarizability: 12.584679 Å^3
• Polar Surface Area: 50.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%
• Salt Data: HCl