(2Z)-but-2-enedioic acid; 6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 171752
• Molecular Formular: C13H11Cl2N5O4
• Molecular Mass: 372.16354
• Monoisotopic Mass: 371.01880922
• SMILES: c1(ccc(c(c1)c1nc(nc(n1)N)N)Cl)Cl.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl.OC(=O)/C=C\C(=O)O
• InChI: InChI=1S/C9H7Cl2N5.C4H4O4/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7;5-3(6)1-2-4(7)8/h1-3H,(H4,12,13,14,15,16);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: PJLVTVAIERNDEQ-BTJKTKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-enedioic acid; 6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2',5'-dichlorobenzoguanamine; maleic acid
• Synonyms: 6-(2,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine (2Z)-2-Butenedioate; 2,4-Diamino-6-(2,5-dichlorophenyl)-s-triazine maleate; Gaslon; Gaslon N; Irsogladine Maleate

Database IDs

• CAS Number: 84504-69-8
• PubChem SID: 164227662
• PubChem CID: 5282435

CALCULATED PROPERTIES

• Acid pKa: 15.573969
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7542484
• LogD (pH = 7.4): 2.9695897
• Log P: 2.9731767
• Molar Refractivity: 76.8351 cm^3
• Polarizability: 24.022581 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 182-183°C (dec.)

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - I777000

An anti-ulcer drug.

REFERENCES

• Kishimoto, A., et al.: J. Periodont. Res., 43, 508 (2008)
• Masuyama, H., et al.: Ther. Res., 29, 415 (2008)
• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2008)