2,6-dichloropyridine-3,4-diamine hydrochloride

• ChemBase ID: 166800
• Molecular Formular: C5H6Cl3N3
• Molecular Mass: 214.48024
• Monoisotopic Mass: 212.96273025
• SMILES: c1c(nc(c(c1N)N)Cl)Cl.Cl
• Canonical SMILES: Clc1cc(N)c(c(n1)Cl)N.Cl
• InChI: InChI=1S/C5H5Cl2N3.ClH/c6-3-1-2(8)4(9)5(7)10-3;/h1H,9H2,(H2,8,10);1H
• InChIKey: QAIXRYPWWNMNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloropyridine-3,4-diamine hydrochloride
• IUPAC Traditional name: 2,6-dichloropyridine-3,4-diamine hydrochloride
• Synonyms: 2,6-Dichloro-3,4-pyridinediamine Hydrochloride; 3,4-Diamino-2,6-dichloropyridine Hydrochloride

Database IDs

• CAS Number: 89603-10-1
• PubChem SID: 162260933
• PubChem CID: 53434938

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.746141
• LogD (pH = 7.4): 0.74616486
• Log P: 0.7461652
• Molar Refractivity: 45.0341 cm^3
• Polarizability: 15.681659 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 205-209°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416253

Used in the synthesis of the tetracyclic segment of the marine antitumor agents: grossularines-1 and -2.

REFERENCES

• Achab, S., et al.: Tetrahedron Lett., 34, 2127 (1993)