benzyl[2-(benzylazaniumyl)ethyl]azanium diacetate

• ChemBase ID: 302522
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: CC(=O)[O-].CC(=O)[O-].c1ccc(cc1)C[NH2+]CC[NH2+]Cc1ccccc1
• Canonical SMILES: [NH2+](Cc1ccccc1)CC[NH2+]Cc1ccccc1.[O-]C(=O)C.[O-]C(=O)C
• InChI: InChI=1S/C16H20N2.2C2H4O2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;2*1-2(3)4/h1-10,17-18H,11-14H2;2*1H3,(H,3,4)
• InChIKey: MTRNNCLQPVCDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(benzylazaniumyl)ethyl]azanium diacetate
• IUPAC Traditional name: benzathine(2+) diacetate
• Synonyms: N,N'-Dibenzylethylenediamine diacetate; N,N'-二苄基乙二胺二乙酯

Database IDs

• CAS Number: 122-75-8
• EC Number: 204-572-4
• MDL Number: MFCD00040588
• Beilstein Number: 3781362
• Merck Index: 141064

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -1.1479205
• LogD (pH = 7.4): 1.0222372
• Log P: 2.8916643
• Molar Refractivity: 99.4728 cm^3
• Polarizability: 30.273552 Å^3
• Polar Surface Area: 33.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-118°C

Safety Information

• RTECS: KV3400000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%