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D-Alanine
CAS: 338-69-2 | C3H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
338-69-2
Molecular Formula:
C3H7NO2
Molecular Weight:
89.09399999999998 g/mol
Names and Synonyms:
D-Alanine
D-Alanine
Alanine, D-
Ba 2776
D-(-)-Alanine
D-α-Alanine
D(-)-α-Alanine
(R)-Alanine
NSC 158286
(2R)-2-Aminopropanoic acid
(R)-2-Aminopropanoic acid
2: PN: RU2506269 PAGE: 13 claimed sequence
Identifiers:
SMILES:
C[C@@H](N)C(=O)O
InChI:
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 89.09399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 89.047678464 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| Physical Properties | LogP | -0.5817999999999999 | RDKit |
| cas-canonical-smile | O=C(O)C(N)C | Legacy Database | |
| cas-inchi | InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=QNAYBMKLOCPYGJ-UWTATZPHSA-N | Legacy Database | |
| cas-melting-point | 292 °C | Legacy Database | |
| cas-name | D-Alanine | Legacy Database | |
| molecular_mass | 89.09 g/mol | Legacy Database | |
| Molar | Molar Refractivity | 21.285200000000003 | RDKit |
