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Alanine
CAS: 302-72-7 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
302-72-7
Molecular Formula:
C3H7NO2
Molecular Mass:
89.09 g/mol
Names and Synonyms:
Alanine
Alanine
Alanine, DL-
DL-Alanine
dl-2-Aminopropanoic acid
DL-α-Alanine
(±)-Alanine
(±)-2-Aminopropionic acid
DL-α-Aminopropionic acid
DL-Ala
(R,S)-Alanine
dl-Alanine
NSC 7602
2-Amino-propionic acid
2-Aminopropanoic acid
Identifiers:
SMILES:
CC(N)C(=O)O
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
Key Properties
Melting Point
300 °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 | 89.09 g/mol | CAS Common Chemistry |
| 89.09399999999998 g/mol | RDKit | |
| 89.047678464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 300 °C (decomp) | CAS Common Chemistry |
| Name | Alanine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | -0.5817999999999999 | RDKit |
| Molar Refractivity | 21.285200000000003 | RDKit |
