1-[4-chloro(2H4)phenyl]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride

• ChemBase ID: 165178
• Molecular Formular: C11H15Cl2N5
• Molecular Mass: 288.1763
• Monoisotopic Mass: 287.07045087
• SMILES: c1cc(ccc1Cl)N1C(=NC(=NC1(C)C)N)N.Cl
• Canonical SMILES: Clc1ccc(cc1)N1C(=NC(=NC1(C)C)N)N.Cl
• InChI: InChI=1S/C11H14ClN5.ClH/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8;/h3-6H,1-2H3,(H4,13,14,15,16);1H
• InChIKey: MOUAPRKJJUXEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-chloro(^2H₄)phenyl]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride
• IUPAC Traditional name: 1-[4-chloro(^2H₄)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine hydrochloride
• Synonyms: 1-(4-Chlorophenyl-d4)-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine Hydrochloride; BN 2410; Chloroguanide-d4 Triazine Hydrochloride; Cycloguanil-d4 Hydrochloride; NSC 3074-d4; Cycloguanil-d4 Hydrochloride

Database IDs

• PubChem SID: 162259311
• PubChem CID: 46781092

CALCULATED PROPERTIES

• Acid pKa: 19.697128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.85610664
• LogD (pH = 7.4): 0.86384606
• Log P: 1.7011515
• Molar Refractivity: 68.8396 cm^3
• Polarizability: 25.552553 Å^3
• Polar Surface Area: 80.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 203-205°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C987882

Labelled antimalarial drug.

REFERENCES

• Carrington, et al.: Nature, 168, 1080 (1951)
• Mei, J., et al.: J. Nutr., 44, 281 (1951)
• Ericsson, O., et al.: Ther. Drug. Monit., 15, 334 (1951)
• , Parker, S., et al.: J. Clin. Pathol., 52, 633 (1951)
• Paci, A., et al.: J. Pharm. Biomed. Anal., 27, 1 (20