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Picamilon
CAS: 62936-56-5 | C10H12N2NaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62936-56-5
Molecular Formula:
C10H12N2NaO3
Molecular Mass:
231.21 g/mol
Names and Synonyms:
Picamilon
Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, sodium salt (1:1)
Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, monosodium salt
Nicotinoyl-GABA sodium salt
Picamilon
Sodium N-nicotinoyl-γ-aminobutyrate
Identifiers:
SMILES:
O=C(O)CCCN=C(O)c1cccnc1.[Na]
InChI:
InChI=1S/C10H12N2O3.Na/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8;/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14);
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 | 231.21 g/mol | CAS Common Chemistry |
| 231.20700000000005 g/mol | RDKit | |
| 231.074561524 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CCCNC(=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3.Na/c13-9(14)4-2-6-12-10(15)8-3-1-5-11-7-8;/h1,3,5,7H,2,4,6H2,(H,12,15)(H,13,14); | CAS Common Chemistry |
| InChI Key | InChIKey=PPOOTOLJZAFOKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Picamilon | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.78 Ų | RDKit |
| LogP | 0.8702000000000001 | RDKit |
| Molar Refractivity | 60.89360000000002 | RDKit |
