bis(2-acetamidoacetic acid); 4-[3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide

• ChemBase ID: 157724
• Molecular Formular: C22H29N9O6
• Molecular Mass: 515.52236
• Monoisotopic Mass: 515.22407969
• SMILES: CC(=O)NCC(=O)O.CC(=O)NCC(=O)O.c1cc(ccc1C(=N)N)N/N=N/c1ccc(cc1)C(=N)N
• Canonical SMILES: NC(=N)c1ccc(cc1)N/N=N/c1ccc(cc1)C(=N)N.CC(=O)NCC(=O)O.CC(=O)NCC(=O)O
• InChI: InChI=1S/C14H15N7.2C4H7NO3/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18;2*1-3(6)5-2-4(7)8/h1-8H,(H3,15,16)(H3,17,18)(H,19,20);2*2H2,1H3,(H,5,6)(H,7,8)
• InChIKey: OKQSSSVVBOUMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-acetamidoacetic acid); 4-[3-(4-carbamimidoylphenyl)triaz-2-en-1-yl]benzene-1-carboximidamide; bis(2-acetamidoacetic acid); 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzene-1-carboximidamide
• IUPAC Traditional name: diminazen diaceturate; 4-[(1E)-3-(4-carbamimidoylphenyl)triaz-1-en-1-yl]benzenecarboximidamide diaceturate
• Synonyms: Berenil; Diminazene aceturate; Diminazene Aceturate; 贝尼尔; 二乙酰胺三氮脒

Database IDs

• CAS Number: 908-54-3
• EC Number: 212-999-2
• MDL Number: MFCD00058386
• PubChem SID: 162251861
• PubChem CID: 5284544

CALCULATED PROPERTIES

• Acid pKa: 18.96403
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.0676022
• LogD (pH = 7.4): -3.0398734
• Log P: 1.7629521
• Molar Refractivity: 108.7283 cm^3
• Polarizability: 30.101603 Å^3
• Polar Surface Area: 136.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: MB7605000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥90% (TLC)
• Grade: analytical standard
• Salt Data: Aceturate
• Empirical Formula (Hill Notation): C14H15N7 · 2C4H7NO3