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Methyl 2-[(1R)-1-[(2-Amino-5-Bromo-3-Pyridinyl)Oxy]Ethyl]-4-Fluorobenzoate
CAS: 1454848-00-0 | C15H14BrFN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1454848-00-0
Molecular Formula:
C15H14BrFN2O3
Molecular Mass:
369.19 g/mol
Names and Synonyms:
Methyl 2-[(1R)-1-[(2-Amino-5-Bromo-3-Pyridinyl)Oxy]Ethyl]-4-Fluorobenzoate
Benzoic acid, 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluoro-, methyl ester
Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate
Identifiers:
SMILES:
COC(=O)c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N
InChI:
InChI=1S/C15H14BrFN2O3/c1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2/h3-8H,1-2H3,(H2,18,19)/t8-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
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 |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.19 g/mol | CAS Common Chemistry |
| 369.19000000000005 g/mol | RDKit | |
| 368.01718262800006 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C=C1C(OC2=CC(Br)=CN=C2N)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14BrFN2O3/c1-8(22-13-5-9(16)7-19-14(13)18)12-6-10(17)3-4-11(12)15(20)21-2/h3-8H,1-2H3,(H2,18,19)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NEXBDDSPNVIGGI-MRVPVSSYSA-N | CAS Common Chemistry |
| Name | Methyl 2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.44 Ų | RDKit |
| LogP | 3.4920000000000018 | RDKit |
| Molar Refractivity | 83.13190000000003 | RDKit |
