(acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate

• ChemBase ID: 131374
• Molecular Formular: C30H30N2O19
• Molecular Mass: 722.5612
• Monoisotopic Mass: 722.14427675
• SMILES: CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)c1cc2c(cc1OCC(=O)OCOC(=O)C)cc(o2)c1ncc(o1)C(=O)OCOC(=O)C
• Canonical SMILES: O=C(COc1cc2cc(oc2cc1N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)c1ncc(o1)C(=O)OCOC(=O)C)OCOC(=O)C
• InChI: InChI=1S/C30H30N2O19/c1-16(33)42-12-46-26(37)9-32(10-27(38)47-13-43-17(2)34)21-7-22-20(5-23(21)41-11-28(39)48-14-44-18(3)35)6-24(50-22)29-31-8-25(51-29)30(40)49-15-45-19(4)36/h5-8H,9-15H2,1-4H3
• InChIKey: PCDUVTXECKTHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate
• IUPAC Traditional name: (acetyloxy)methyl 2-[(5-{2-[(acetyloxy)methoxy]-2-oxoethoxy}-2-(5-{[(acetyloxy)methoxy]carbonyl}-1,3-oxazol-2-yl)-1-benzofuran-6-yl)({2-[(acetyloxy)methoxy]-2-oxoethyl})amino]acetate
• Synonyms: Fura 2-AM magnesium-selective analog

Database IDs

• CAS Number: 130100-20-8
• MDL Number: MFCD07437966
• PubChem SID: 162225652
• PubChem CID: 131176

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): 0.2090121
• LogD (pH = 7.4): 0.2090121
• Log P: 0.2090121
• Molar Refractivity: 166.9565 cm^3
• Polarizability: 64.500984 Å^3
• Polar Surface Area: 262.04 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - F5770

Application
Cell permeable fluorescent probe for Mg2+