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Pyridinium, 3-Carboxy-1-(Phenylmethyl)-, Inner Salt
CAS: 15990-43-9 | C13H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15990-43-9
Molecular Formula:
C13H11NO2
Molecular Mass:
213.24 g/mol
Names and Synonyms:
Pyridinium, 3-Carboxy-1-(Phenylmethyl)-, Inner Salt
Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
Pyridinium, 1-benzyl-3-carboxy-, hydroxide, inner salt
Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt
1-Benzyl-3-carboxypyridinium hydroxide inner salt
1-Benzylpyridinium-3-carboxylate
N-Benzylpyridinium-3-carboxylate
N-Benzyl nicotinate betaine
Lugalvan BPC 48
1-benzyl-3-carboxylatopyridinium
1-Benzylpyridin-1-ium-3-carboxylate
BPC 48
Identifiers:
SMILES:
O=C([O-])c1ccc[n+](Cc2ccccc2)c1
InChI:
InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2
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 | 213.24 g/mol | CAS Common Chemistry |
| 213.23600000000002 g/mol | RDKit | |
| 213.078978592 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])C1=CC=C[N+](=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO2/c15-13(16)12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-8,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AVWFAACIXBQMBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.01 Ų | RDKit |
| LogP | 0.38589999999999935 | RDKit |
| Molar Refractivity | 56.51150000000003 | RDKit |
