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Molecule
Fura 2Am
CAS: 108964-32-5 · C44H47N3O24
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108964-32-5
- Molecular Formula
- C44H47N3O24
- Molecular Mass
- 1001.86 g/mol
Identifiers
CAS Registry Number
108964-32-5
SMILES
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc2cc(-c3ncc(C(=O)OCOC(C)=O)o3)oc2cc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChI Key
VPSRLGDRGCKUTK-UHFFFAOYSA-N
InChI
InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26(2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38(71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19-42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3
Names and Synonyms
- Fura 2Am Synonym
- 5-Oxazolecarboxylic acid, 2-[6-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-[2-[2-[bis[2-[(acetyloxy)methoxy]-2-oxoethyl]amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-, (acetyloxy)methyl ester Synonym
- Fura 2AM Synonym
- Fura 2 acetoxymethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Fura 2AM | CAS Common Chemistry |
| Molecular Mass | 1001.86 g/mol | CAS Common Chemistry |
| 1001.8569999999999 g/mol | RDKit | |
| 1001.857 g/mol | RDKit | |
| 1002.865 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCOC(=O)C)C=1OC(=NC1)C=2OC=3C=C(C(OCCOC4=CC(=CC=C4N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)C)=CC3C2)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C44H47N3O24/c1-25-7-8-32(46(16-39(53)65-20-60-26(2)48)17-40(54)66-21-61-27(3)49)35(11-25)58-9-10-59-36-12-31-13-37(43-45-15-38(71-43)44(57)69-24-64-30(6)52)70-34(31)14-33(36)47(18-41(55)67-22-62-28(4)50)19-42(56)68-23-63-29(5)51/h7-8,11-15H,9-10,16-24H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VPSRLGDRGCKUTK-UHFFFAOYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 71 | RDKit |
| Hydrogen Bond Acceptors | 27 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 27 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 327.10999999999996 Ų | RDKit |
| 327.11 Ų | RDKit | |
| 318.3 Ų | chempirical lib | |
| LogP | 2.399420000000001 | RDKit |
| 2.3994 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 231.25449999999947 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3864 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 1001.2549493840004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1001.86 g/mol. Edit any field — others recompute live.
