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Molecule
(Αr)-Α-Amino-3-Pyridinepropanoic Acid
CAS: 70702-47-5 · C8H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70702-47-5
- Molecular Formula
- C8H10N2O2
- Molecular Mass
- 166.18 g/mol
Identifiers
CAS Registry Number
70702-47-5
SMILES
N[C@H](Cc1cccnc1)C(=O)O
InChI Key
DFZVZEMNPGABKO-SSDOTTSWSA-N
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
Names and Synonyms
- (Αr)-Α-Amino-3-Pyridinepropanoic Acid Common Name
- 3-Pyridinepropanoic acid, α-amino-, (αR)- Synonym
- 3-Pyridinepropanoic acid, α-amino-, (R)- Synonym
- (αR)-α-Amino-3-pyridinepropanoic acid Synonym
- 3-(3-Pyridyl)-D-alanine Synonym
- β-(3-Pyridyl)-D-alanine Synonym
- (2R)-2-Amino-3-(pyridin-3-yl)propanoic acid Synonym
- (2R)-2-Azaniumyl-3-pyridin-3-ylpropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.18 g/mol | CAS Common Chemistry |
| 166.17999999999998 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 |
| 75.68 Ų | chempirical lib | |
| LogP | 0.0360000000000002 | RDKit |
| 0.036 | RDKit | |
| Molar Refractivity | 43.55220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 166.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 166.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N2O2.
