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N-Benzoyl-Dl-Alanine
CAS: 1205-02-3 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1205-02-3
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
N-Benzoyl-Dl-Alanine
Alanine, N-benzoyl-
Alanine, N-benzoyl-, DL-
N-Benzoylalanine
Benzoyl-DL-alanine
N-Benzoyl-DL-alanine
DL-N-Benzoylalanine
NSC 8069
2-Benzamidopropanoic acid
2-Benzoylamino-propionic acid
2-(Phenylformamido)propanoic acid
Identifiers:
SMILES:
CC(N=C(O)c1ccccc1)C(=O)O
InChI:
InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)
Key Properties
Melting Point
165.5 °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 | 193.20 g/mol | CAS Common Chemistry |
| 193.20199999999997 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NC(=O)C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=UAQVHNZEONHPQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165.5 °C | CAS Common Chemistry |
| Name | N-Benzoyl-DL-alanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.4643 | RDKit |
| Molar Refractivity | 52.70560000000002 | RDKit |
