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Molecule
1H-Pyrrole-2-Acetic Acid, 1-Methyl-5-(4-Methylbenzoyl)-, Sodium Salt, Hydrate (1:1:2)
CAS: 64490-92-2 · C15H19NNaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64490-92-2
- Molecular Formula
- C15H19NNaO5
- Molecular Mass
- 316.31 g/mol
Identifiers
CAS Registry Number
64490-92-2
SMILES
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1.O.O.[Na]
InChI Key
AMCYRKBALHFTGR-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2
Names and Synonyms
- 1H-Pyrrole-2-Acetic Acid, 1-Methyl-5-(4-Methylbenzoyl)-, Sodium Salt, Hydrate (1:1:2) Synonym
- 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, hydrate (1:1:2) Synonym
- 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, dihydrate Synonym
- Tolmetin sodium dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI Key | InChIKey=AMCYRKBALHFTGR-UHFFFAOYSA-N | CAS Common Chemistry |
| Molecular Mass | 316.31 g/mol | CAS Common Chemistry |
| 316.3090000000001 g/mol | RDKit | |
| 316.309 g/mol | RDKit | |
| 317.317 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CC1=CC=C(C(=O)C2=CC=C(C=C2)C)N1C.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3.Na.2H2O/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18;;;/h3-8H,9H2,1-2H3,(H,17,18);;2*1H2 | CAS Common Chemistry |
| Name | 1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, hydrate (1:1:2) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.30000000000001 Ų | RDKit |
| 122.3 Ų | RDKit | |
| LogP | 0.16141999999999979 | RDKit |
| 0.1614 | RDKit | |
| Molar Refractivity | 84.34590000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 316.116091988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
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MW = 316.31 g/mol. Edit any field — others recompute live.
