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Molecule
N-2-Pyridinyl-Β-Alanine Ethyl Ester
CAS: 103041-38-9 · C10H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 103041-38-9
- Molecular Formula
- C10H14N2O2
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
103041-38-9
SMILES
CCOC(=O)CCNc1ccccn1
InChI Key
UITNIDFEANEWPC-UHFFFAOYSA-N
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)
Names and Synonyms
- N-2-Pyridinyl-Β-Alanine Ethyl Ester Synonym
- β-Alanine, N-2-pyridinyl-, ethyl ester Synonym
- β-Alanine, N-2-pyridyl-, ethyl ester Synonym
- N-2-Pyridinyl-β-alanine ethyl ester Synonym
- Ethyl 3-(pyridin-2-ylamino)propanoate Synonym
- Ethyl 3-[(pyridin-2-yl)amino]propionate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.23400000000004 g/mol | RDKit | |
| 194.234 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 |
| 50.69 Ų | chempirical lib | |
| LogP | 1.4466999999999999 | RDKit |
| 1.4467 | RDKit | |
| Molar Refractivity | 53.97670000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 194.105527688 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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200 ppm
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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.
External Resources
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MW = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O2.
