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Molecule
Picamilon
CAS: 62936-56-5 · C10H12N2NaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62936-56-5
- Molecular Formula
- C10H12N2NaO3
- Molecular Mass
- 231.21 g/mol
Identifiers
CAS Registry Number
62936-56-5
SMILES
O=C(O)CCCN=C(O)c1cccnc1.[Na]
InChI Key
PPOOTOLJZAFOKR-UHFFFAOYSA-N
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);
Names and Synonyms
- Picamilon Common Name
- Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, sodium salt (1:1) Synonym
- Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]-, monosodium salt Synonym
- Nicotinoyl-GABA sodium salt Synonym
- Picamilon Synonym
- Sodium N-nicotinoyl-γ-aminobutyrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.21 g/mol | CAS Common Chemistry |
| 231.20700000000005 g/mol | RDKit | |
| 231.207 g/mol | RDKit | |
| 232.215 g/mol | chempirical lib | |
| 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 |
| 82.25 Ų | chempirical lib | |
| LogP | 0.8702000000000001 | RDKit |
| 0.8702 | RDKit | |
| 0.82 | chempirical lib | |
| Molar Refractivity | 60.89360000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 231.074561524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 231.21 g/mol. Edit any field — others recompute live.
