(acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-fluorophenoxy}ethoxy)-4-fluorophenyl]amino)acetate

• ChemBase ID: 155802
• Molecular Formular: C34H38F2N2O18
• Molecular Mass: 800.6649264
• Monoisotopic Mass: 800.20876883
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1ccc(cc1OCCOc1cc(ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)F)F
• Canonical SMILES: O=C(CN(c1ccc(cc1OCCOc1cc(F)ccc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)F)CC(=O)OCOC(=O)C)OCOC(=O)C
• InChI: InChI=1S/C34H38F2N2O18/c1-21(39)49-17-53-31(43)13-37(14-32(44)54-18-50-22(2)40)27-7-5-25(35)11-29(27)47-9-10-48-30-12-26(36)6-8-28(30)38(15-33(45)55-19-51-23(3)41)16-34(46)56-20-52-24(4)42/h5-8,11-12H,9-10,13-20H2,1-4H3
• InChIKey: ZXXWTKAFGAXGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-fluorophenoxy}ethoxy)-4-fluorophenyl]amino)acetate
• IUPAC Traditional name: (acetyloxy)methyl 2-({2-[(acetyloxy)methoxy]-2-oxoethyl}[2-(2-{2-[bis({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]-5-fluorophenoxy}ethoxy)-4-fluorophenyl]amino)acetate
• Synonyms: 5,5′-Difluoro-BAPTA-AM; 1,2-Bis(2-amino-5-fluorophenoxy)ethane-N,N,N′,N′-tetraacetic acid tetrakis(acetoxymethyl) ester

Database IDs

• CAS Number: 128255-42-5
• MDL Number: MFCD00467468
• Beilstein Number: 8181644
• PubChem SID: 162249940; 24865568
• PubChem CID: 4289525

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 1.9011226
• LogD (pH = 7.4): 1.9011226
• Log P: 1.9011226
• Molar Refractivity: 176.7914 cm^3
• Polarizability: 70.31668 Å^3
• Polar Surface Area: 235.34 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C34H38F2N2O18

DETAILS

Sigma Aldrich - 40843

Other Notes
19F-NMR calcium indicator1,2