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Molecule
4-[(3-Pyridinylcarbonyl)Amino]Butanoic Acid
CAS: 34562-97-5 · C10H12N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34562-97-5
- Molecular Formula
- C10H12N2O3
- Molecular Mass
- 208.22 g/mol
Identifiers
CAS Registry Number
34562-97-5
SMILES
O=C(O)CCCN=C(O)c1cccnc1
InChI Key
NAJVRARAUNYNDX-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N2O3/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
- 4-[(3-Pyridinylcarbonyl)Amino]Butanoic Acid Synonym
- Butanoic acid, 4-[(3-pyridinylcarbonyl)amino]- Synonym
- Butyric acid, 4-nicotinamido- Synonym
- 4-[(3-Pyridinylcarbonyl)amino]butanoic acid Synonym
- Nicotinoyl-γ-aminobutyric acid Synonym
- Nicotinoyl-GABA Synonym
- N-Nicotinoyl-γ-aminobutyric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.22 g/mol | CAS Common Chemistry |
| 208.21700000000004 g/mol | RDKit | |
| 208.217 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCNC(=O)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N2O3/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=NAJVRARAUNYNDX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-[(3-Pyridinylcarbonyl)amino]butanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 1.2510000000000001 | RDKit |
| 1.251 | RDKit | |
| Molar Refractivity | 55.13960000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 208.084792244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 208.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12N2O3.
