3-(acetyloxy)-5'-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-3'-oxo-3'H,10H-spiro[anthracene-9,1'-[2]benzofuran]-6-yl acetate

• ChemBase ID: 153817
• Molecular Formular: C39H34N4O6
• Molecular Mass: 654.71046
• Monoisotopic Mass: 654.24783483
• SMILES: CC(=O)Oc1ccc2c(c1)Cc1cc(ccc1C12c2ccc(cc2C(=O)O1)NCCN(Cc1ccccn1)Cc1ccccn1)OC(=O)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)Cc1c(C32OC(=O)c2c3ccc(c2)NCCN(Cc2ccccn2)Cc2ccccn2)ccc(c1)OC(=O)C
• InChI: InChI=1S/C39H34N4O6/c1-25(44)47-32-10-13-35-27(20-32)19-28-21-33(48-26(2)45)11-14-36(28)39(35)37-12-9-29(22-34(37)38(46)49-39)42-17-18-43(23-30-7-3-5-15-40-30)24-31-8-4-6-16-41-31/h3-16,20-22,42H,17-19,23-24H2,1-2H3
• InChIKey: UQDHNTDMIFUWBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(acetyloxy)-5'-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-3'-oxo-3'H,10H-spiro[anthracene-9,1'-[2]benzofuran]-6-yl acetate
• IUPAC Traditional name: 3-(acetyloxy)-5'-({2-[bis(pyridin-2-ylmethyl)amino]ethyl}amino)-3'-oxo-10H-spiro[anthracene-9,1'-[2]benzofuran]-6-yl acetate
• Synonyms: 5-{2-[Bis(2-pyridylmethyl)amino]ethylamino}fluorescein diacetate; ZnAF-1 DA

Database IDs

• MDL Number: MFCD08702676
• PubChem SID: 24889300; 162247956
• PubChem CID: 16218737

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.4655914
• LogD (pH = 7.4): 4.9499445
• Log P: 4.96147
• Molar Refractivity: 185.0994 cm^3
• Polarizability: 70.490295 Å^3
• Polar Surface Area: 119.95 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 492 nm; λem 514 nm in PBS, Zn2+, esterase

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ~90% (HPCE)
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C38H32N4O7

DETAILS

Sigma Aldrich - 89997

Application
Suitable for the fluorimetric detection of Zn2+ (after esterase hydrolysis).