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Molecule
Oxolamine Citrate
CAS: 1949-20-8 · C20H27N3O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1949-20-8
- Molecular Formula
- C20H27N3O8
- Molecular Mass
- 437.45 g/mol
Identifiers
CAS Registry Number
1949-20-8
SMILES
CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChI Key
RBZIGQJSMCOHSS-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Names and Synonyms
- Oxolamine Citrate Common Name
- 1,2,4-Oxadiazole-5-ethanamine, N,N-diethyl-3-phenyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1) Synonym
- 1,2,4-Oxadiazole, 5-[2-(diethylamino)ethyl]-3-phenyl-, citrate (1:1) Synonym
- AF 438 Synonym
- Bredon Synonym
- 5-(Diethylaminoethyl)-3-phenyl-1,2,4-oxadiazole citrate Synonym
- Oxarmin Synonym
- Oxolamine citrate Synonym
- Perebron Synonym
- 3-Phenyl-5-(diethylaminoethyl)-1,2,4-oxadiazole citrate Synonym
- Prilon Synonym
- Broncatar Synonym
- SKF 9976 Synonym
- Flogobron Synonym
- NSC 100298 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 437.45 g/mol | CAS Common Chemistry |
| 437.4490000000003 g/mol | RDKit | |
| 437.449 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)(C(=O)O)CC(=O)O.N=1OC(=NC1C=2C=CC=CC2)CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)11-10-13-15-14(16-18-13)12-8-6-5-7-9-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-9H,3-4,10-11H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RBZIGQJSMCOHSS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | Oxolamine citrate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 174.29 Ų | RDKit |
| 169.09 Ų | chempirical lib | |
| LogP | 1.3723999999999996 | RDKit |
| 1.3724 | RDKit | |
| Molar Refractivity | 108.3172000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.45 | RDKit |
| Exact Mass | 437.1798148239999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 437.45 g/mol. Edit any field — others recompute live.
