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(Αr)-Α-Amino-4-Pyridinepropanoic Acid
CAS: 37535-50-5 | C8H10N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
37535-50-5
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(Αr)-Α-Amino-4-Pyridinepropanoic Acid
4-Pyridinepropanoic acid, α-amino-, (αR)-
4-Pyridinepropanoic acid, α-amino-, (R)-
(αR)-α-Amino-4-pyridinepropanoic acid
3-(4-Pyridyl)-D-alanine
β-4-Pyridyl-D-alanine
(2R)-2-Amino-3-(pyridin-4-yl)propanoic acid
(R)-2-Amino-3-(pyridin-4-yl)propanoicacid
(R)-2-Amino-3-(pyridin-4-yl)propanoic acid
Identifiers:
SMILES:
N[C@H](Cc1ccncc1)C(=O)O
InChI:
InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m1/s1
Key Properties
Melting Point
280 °C (decomp)
CAS Common Chemistry
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 | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 g/mol | RDKit | |
| 166.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c9-7(8(11)12)5-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FQFVANSXYKWQOT-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | (αR)-α-Amino-4-pyridinepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 76.21 Ų | RDKit |
| LogP | 0.035999999999999754 | RDKit |
| Molar Refractivity | 43.55220000000001 | RDKit |
