ethyl 2-{[2-(2-{2-[bis(2-ethoxy-2-oxoethyl)amino]phenoxy}ethoxy)phenyl](2-ethoxy-2-oxoethyl)amino}acetate

• ChemBase ID: 295772
• Molecular Formular: C30H40N2O10
• Molecular Mass: 588.646
• Monoisotopic Mass: 588.26829549
• SMILES: CCOC(=O)CN(CC(=O)OCC)c1ccccc1OCCOc1ccccc1N(CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN(c1ccccc1OCCOc1ccccc1N(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C30H40N2O10/c1-5-37-27(33)19-31(20-28(34)38-6-2)23-13-9-11-15-25(23)41-17-18-42-26-16-12-10-14-24(26)32(21-29(35)39-7-3)22-30(36)40-8-4/h9-16H,5-8,17-22H2,1-4H3
• InChIKey: OLXCPQDFHUCXBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[2-(2-{2-[bis(2-ethoxy-2-oxoethyl)amino]phenoxy}ethoxy)phenyl](2-ethoxy-2-oxoethyl)amino}acetate
• IUPAC Traditional name: ethyl 2-{[2-(2-{2-[bis(2-ethoxy-2-oxoethyl)amino]phenoxy}ethoxy)phenyl](2-ethoxy-2-oxoethyl)amino}acetate
• Synonyms: 1,2-Bis(2-aminophenoxy)ethane-N,N,N',N'-tetraacetic acid tetraethyl ester; BAPTA tetraethyl ester; 1,2-双(2-氨基苯氧基)乙烷-N,N,N',N'-四乙酸四乙酯

Database IDs

• CAS Number: 73630-07-6
• MDL Number: MFCD00532663
• PubChem SID: 180681303
• PubChem CID: 339960

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.598453
• LogD (pH = 7.4): 3.598453
• Log P: 3.598453
• Molar Refractivity: 154.3398 cm^3
• Polarizability: 59.86513 Å^3
• Polar Surface Area: 130.14 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%