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Betamipron
CAS: 3440-28-6 | C10H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3440-28-6
Molecular Formula:
C10H11NO3
Molecular Mass:
193.20 g/mol
Names and Synonyms:
Betamipron
β-Alanine, N-benzoyl-
N-Benzoyl-β-alanine
3-Benzamidopropionic acid
3-(Benzoylamino)propionic acid
Benzoyl-β-alanine
Betamipron
3-(Benzoylamino)propanoic acid
N-Benzoyl-β-aminopropionic acid
CS 443
NSC 192714
3-Benzamidopropanoicacid
3-Benzamidopropanoic acid
Identifiers:
SMILES:
O=C(O)CCN=C(O)c1ccccc1
InChI:
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
Key Properties
Melting Point
120 °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 |
| 193.20200000000003 g/mol | RDKit | |
| 193.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCNC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CWXYHOHYCJXYFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120 °C | CAS Common Chemistry |
| Name | Betamipron | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.4659 | RDKit |
| Molar Refractivity | 52.727600000000024 | RDKit |
