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Molecule
Pyridinium, 3-Carboxy-1-(Phenylmethyl)-, Inner Salt
CAS: 15990-43-9 · C13H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15990-43-9
- Molecular Formula
- C13H11NO2
- Molecular Mass
- 213.24 g/mol
Identifiers
CAS Registry Number
15990-43-9
SMILES
O=C([O-])c1ccc[n+](Cc2ccccc2)c1
InChI Key
AVWFAACIXBQMBF-UHFFFAOYSA-N
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
Names and Synonyms
- Pyridinium, 3-Carboxy-1-(Phenylmethyl)-, Inner Salt Synonym
- Pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt Synonym
- Pyridinium, 1-benzyl-3-carboxy-, hydroxide, inner salt Synonym
- Pyridinium, 3-carboxy-1-(phenylmethyl)-, hydroxide, inner salt Synonym
- 1-Benzyl-3-carboxypyridinium hydroxide inner salt Synonym
- 1-Benzylpyridinium-3-carboxylate Synonym
- N-Benzylpyridinium-3-carboxylate Synonym
- N-Benzyl nicotinate betaine Synonym
- Lugalvan BPC 48 Synonym
- 1-benzyl-3-carboxylatopyridinium Synonym
- 1-Benzylpyridin-1-ium-3-carboxylate Synonym
- BPC 48 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.24 g/mol | CAS Common Chemistry |
| 213.23600000000002 g/mol | RDKit | |
| 213.236 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 |
| 0.3859 | RDKit | |
| Molar Refractivity | 56.51150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 213.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 213.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO2.
