6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 72822
• Molecular Formular: C9H7Cl2N5
• Molecular Mass: 256.09138
• Monoisotopic Mass: 255.00785061
• SMILES: c1cc(c(cc1Cl)c1nc(nc(n1)N)N)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl
• InChI: InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)
• InChIKey: ATCGGEJZONJOCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 2',5'-dichlorobenzoguanamine
• Synonyms: Irsogladine

Database IDs

• CAS Number: 57381-26-7
• PubChem SID: 162037743
• PubChem CID: 3752

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Salt Data: Free Base

DETAILS

Selleck Chemicals - S1929

Research Area: Cancer
Biological Activity:
Irsogladine is an anti-gastric ulcer agent that facilitates gap-junctional intercellular communication through M1 muscarininc acetylcholine receptor binding. It is a potent inhibitor of angiogenesis and protects MNNG-induced gastric carcinogenesis in rats.