bis(acetic acid); benzyl[2-(benzylamino)ethyl]amine

• ChemBase ID: 108532
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: CC(=O)O.CC(=O)O.C(CNCc1ccccc1)NCc1ccccc1
• Canonical SMILES: N(Cc1ccccc1)CCNCc1ccccc1.CC(=O)O.CC(=O)O
• 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: bis(acetic acid); benzyl[2-(benzylamino)ethyl]amine
• IUPAC Traditional name: bis(acetic acid); benzathine
• Synonyms: N1,N2-Dibenzylethane-1,2-diamine diacetate; N,N'-DIBENZYLETHYLENEDIAMINE DIACETATE

Database IDs

• CAS Number: 122-75-8
• EC Number: 204-572-4
• MDL Number: MFCD00040588
• PubChem SID: 162095500
• PubChem CID: 31228

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1479205
• LogD (pH = 7.4): 1.0222372
• Log P: 2.8916643
• Molar Refractivity: 76.643 cm^3
• Polarizability: 30.446726 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05207714

MP Biomedicals Rare Chemical collection