Back to Search
Molecule
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
Identifiers
CAS Registry Number
3440-28-6
SMILES
O=C(O)CCN=C(O)c1ccccc1
InChI Key
CWXYHOHYCJXYFQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Betamipron Synonym
- β-Alanine, N-benzoyl- Synonym
- N-Benzoyl-β-alanine Synonym
- 3-Benzamidopropionic acid Synonym
- 3-(Benzoylamino)propionic acid Synonym
- Benzoyl-β-alanine Synonym
- Betamipron Synonym
- 3-(Benzoylamino)propanoic acid Synonym
- N-Benzoyl-β-aminopropionic acid Synonym
- CS 443 Synonym
- NSC 192714 Synonym
- 3-Benzamidopropanoicacid Synonym
- 3-Benzamidopropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.20 g/mol | CAS Common Chemistry |
| 193.20200000000003 g/mol | RDKit | |
| 193.202 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 193.073893212 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 |
|---|
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.
External Resources
Convert
Quick conversion
MW = 193.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO3.
