2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride

• ChemBase ID: 153679
• Molecular Formular: C15H15Cl4N5O
• Molecular Mass: 423.1245
• Monoisotopic Mass: 421.00307085
• SMILES: c1cc(c(cc1CNC(=N)NC(=O)c1cc(c(cc1N)N)Cl)Cl)Cl.Cl
• Canonical SMILES: N=C(NC(=O)c1cc(Cl)c(cc1N)N)NCc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C15H14Cl3N5O.ClH/c16-9-2-1-7(3-10(9)17)6-22-15(21)23-14(24)8-4-11(18)13(20)5-12(8)19;/h1-5H,6,19-20H2,(H3,21,22,23,24);1H
• InChIKey: MYIBROUZWVGGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride
• IUPAC Traditional name: 2,4-diamino-5-chloro-N-{N-[(3,4-dichlorophenyl)methyl]carbamimidoyl}benzamide hydrochloride
• Synonyms: L-594,881; 3′,4′-Dichlorobenzamil hydrochloride

Database IDs

• CAS Number: 1166-01-4
• MDL Number: MFCD03839362
• PubChem SID: 162247818; 24278390
• PubChem CID: 16219284

CALCULATED PROPERTIES

• Acid pKa: 13.64759
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 2.8850522
• LogD (pH = 7.4): 3.3445287
• Log P: 3.3551416
• Molar Refractivity: 109.1755 cm^3
• Polarizability: 36.32675 Å^3
• Polar Surface Area: 117.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble30 mg/mL; H2O: insoluble
• Apperance: yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C13H12N7OCl3 · HCl

DETAILS

Sigma Aldrich - D8190

Biochem/physiol Actions
Inhibits Na+/Ca2+ exchanger, Na+ transport and sarcoplasmic reticulum Ca2+ release channels.