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N-2-Pyridinyl-Β-Alanine Ethyl Ester
CAS: 103041-38-9 | C10H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103041-38-9
Molecular Formula:
C10H14N2O2
Molecular Mass:
194.23 g/mol
Names and Synonyms:
N-2-Pyridinyl-Β-Alanine Ethyl Ester
β-Alanine, N-2-pyridinyl-, ethyl ester
β-Alanine, N-2-pyridyl-, ethyl ester
N-2-Pyridinyl-β-alanine ethyl ester
Ethyl 3-(pyridin-2-ylamino)propanoate
Ethyl 3-[(pyridin-2-yl)amino]propionate
Identifiers:
SMILES:
CCOC(=O)CCNc1ccccn1
InChI:
InChI=1S/C10H14N2O2/c1-2-14-10(13)6-8-12-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 |
|---|
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.23400000000004 g/mol | RDKit | |
| 194.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCNC1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O2/c1-2-14-10(13)6-8-12-9-5-3-4-7-11-9/h3-5,7H,2,6,8H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UITNIDFEANEWPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-2-Pyridinyl-β-alanine ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.22 Ų | RDKit |
| LogP | 1.4466999999999999 | RDKit |
| Molar Refractivity | 53.97670000000003 | RDKit |
