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4′-Methyl[2,2′-Bipyridine]-4-Carboxylic Acid
CAS: 103946-54-9 | C12H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103946-54-9
Molecular Formula:
C12H10N2O2
Molecular Mass:
214.22 g/mol
Names and Synonyms:
4′-Methyl[2,2′-Bipyridine]-4-Carboxylic Acid
[2,2′-Bipyridine]-4-carboxylic acid, 4′-methyl-
4′-Methyl[2,2′-bipyridine]-4-carboxylic acid
4-Carboxy-4′-methyl-2,2′-bipyridine
4-Methyl-2,2′-bipyridine-4′-carboxylic acid
4′-Methyl-2,2′-bipyridine-4-carboxylic acid
4′-Methyl-2,2′-bipyridyl-4-carboxylic acid
2-(4-Methylpyridin-2-yl)pyridine-4-carboxylic acid
Identifiers:
SMILES:
Cc1ccnc(-c2cc(C(=O)O)ccn2)c1
InChI:
InChI=1S/C12H10N2O2/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11/h2-7H,1H3,(H,15,16)
Key Properties
Melting Point
280 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.22 g/mol | CAS Common Chemistry |
| 214.22400000000002 g/mol | RDKit | |
| 214.07422756 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CN=C(C1)C=2N=CC=C(C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2/c1-8-2-4-13-10(6-8)11-7-9(12(15)16)3-5-14-11/h2-7H,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LEJWPWXRHHUDRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C | CAS Common Chemistry |
| Name | 4′-Methyl[2,2′-bipyridine]-4-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 2.15022 | RDKit |
| Molar Refractivity | 59.16430000000002 | RDKit |
