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(Αr)-Α-Amino-3-Pyridinepropanoic Acid
CAS: 70702-47-5 | C8H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70702-47-5
Molecular Formula:
C8H10N2O2
Molecular Mass:
166.18 g/mol
Names and Synonyms:
(Αr)-Α-Amino-3-Pyridinepropanoic Acid
3-Pyridinepropanoic acid, α-amino-, (αR)-
3-Pyridinepropanoic acid, α-amino-, (R)-
(αR)-α-Amino-3-pyridinepropanoic acid
3-(3-Pyridyl)-D-alanine
β-(3-Pyridyl)-D-alanine
(2R)-2-Amino-3-(pyridin-3-yl)propanoic acid
(2R)-2-Azaniumyl-3-pyridin-3-ylpropanoate
Identifiers:
SMILES:
N[C@H](Cc1cccnc1)C(=O)O
InChI:
InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m1/s1
Key Properties
Melting Point
167-168 °C
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=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-3,5,7H,4,9H2,(H,11,12)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DFZVZEMNPGABKO-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C | CAS Common Chemistry |
| Name | (αR)-α-Amino-3-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 | 0.0360000000000002 | RDKit |
| Molar Refractivity | 43.55220000000001 | RDKit |
