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Molecule
Naftidrofuryl Oxalate
CAS: 3200-06-4 · C26H35NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3200-06-4
- Molecular Formula
- C26H35NO7
- Molecular Mass
- 473.57 g/mol
Identifiers
CAS Registry Number
3200-06-4
SMILES
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1.O=C(O)C(=O)O
InChI Key
SSAJNPNVUYMUCI-UHFFFAOYSA-N
InChI
InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6)
Names and Synonyms
- Naftidrofuryl Oxalate Common Name
- 2-Furanpropanoic acid, tetrahydro-α-(1-naphthalenylmethyl)-, 2-(diethylamino)ethyl ester, ethanedioate (1:1) Synonym
- 2-Furanpropionic acid, tetrahydro-α-(1-naphthylmethyl)-, 2-(diethylamino)ethyl ester oxalate (1:1) Synonym
- Nafronyl oxalate Synonym
- Naftidrofuryl oxalate Synonym
- Praxilene Synonym
- LS 121 Synonym
- Dusodril Synonym
- Dubimax Synonym
- EU 1806 Synonym
- Iridus Synonym
- Naphtidrofuryl oxalate Synonym
- Di-Actane Synonym
- Citoxid Synonym
- Nafronyl acid oxalate Synonym
- NSC 225233 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 473.57 g/mol | CAS Common Chemistry |
| 473.5660000000003 g/mol | RDKit | |
| 473.566 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O=C(OCCN(CC)CC)C(CC1=CC=CC=2C=CC=CC21)CC3OCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H33NO3.C2H2O4/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20;3-1(4)2(5)6/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=SSAJNPNVUYMUCI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Naftidrofuryl oxalate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 113.36999999999999 Ų | RDKit |
| 113.37 Ų | RDKit | |
| 113.14 Ų | chempirical lib | |
| LogP | 3.608200000000001 | RDKit |
| 3.6082 | RDKit | |
| Molar Refractivity | 128.7516000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 473.2413524599999 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 |
|---|
200 ppm
180
160
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40
20
0 ppm
| 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 = 473.57 g/mol. Edit any field — others recompute live.
