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Molecule
Rel-Ethyl (Αr,4R)-2-Amino-6-Bromo-Α-Cyano-3-(Ethoxycarbonyl)-4H-1-Benzopyran-4-Acetate
CAS: 65673-63-4 · C17H17BrN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65673-63-4
- Molecular Formula
- C17H17BrN2O5
- Molecular Mass
- 409.24 g/mol
Identifiers
CAS Registry Number
65673-63-4
SMILES
CCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@H]1[C@H](C#N)C(=O)OCC
InChI Key
SXJDCULZDFWMJC-BJBPJPDTNA-N
InChI
InChI=1/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3/t11-,13-/s2
Names and Synonyms
- Rel-Ethyl (Αr,4R)-2-Amino-6-Bromo-Α-Cyano-3-(Ethoxycarbonyl)-4H-1-Benzopyran-4-Acetate Synonym
- 4H-1-Benzopyran-4-acetic acid, 2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-, ethyl ester, (αR,4R)-rel- Synonym
- rel-Ethyl (αR,4R)-2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetate Synonym
- HA 14-1 Synonym
- H 8787 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.24 g/mol | CAS Common Chemistry |
| 409.2360000000002 g/mol | RDKit | |
| 409.236 g/mol | RDKit | |
| Canonical SMILES | N#CC(C(=O)OCC)C1C2=CC(Br)=CC=C2OC(N)=C1C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1/C17H17BrN2O5/c1-3-23-16(21)11(8-19)13-10-7-9(18)5-6-12(10)25-15(20)14(13)17(22)24-4-2/h5-7,11,13H,3-4,20H2,1-2H3/t11-,13-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=SXJDCULZDFWMJC-BJBPJPDTNA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | rel-Ethyl (αR,4R)-2-amino-6-bromo-α-cyano-3-(ethoxycarbonyl)-4H-1-benzopyran-4-acetate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.64 Ų | RDKit |
| LogP | 2.3613800000000005 | RDKit |
| 2.3614 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 91.09340000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3529 | RDKit |
| 0.35 | chempirical lib | |
| Exact Mass | 408.032083744 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
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40
20
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| Shift (ppm) | DEPT | Assignment |
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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 = 409.24 g/mol. Edit any field — others recompute live.
