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Molecule
Fusaric Acid
CAS: 536-69-6 · C10H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 536-69-6
- Molecular Formula
- C10H13NO2
- Molecular Mass
- 179.22 g/mol
Identifiers
CAS Registry Number
536-69-6
SMILES
CCCCc1ccc(C(=O)O)nc1
InChI Key
DGMPVYSXXIOGJY-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13)
Names and Synonyms
- Fusaric Acid Synonym
- 2-Pyridinecarboxylic acid, 5-butyl- Synonym
- Fusaric acid Synonym
- Picolinic acid, 5-butyl- Synonym
- 5-Butyl-2-pyridinecarboxylic acid Synonym
- 5-Butylpicolinic acid Synonym
- 5-n-Butylpyridine-2-carboxylic acid Synonym
- 5-Butyl-2-picolinic acid Synonym
- NSC 135043 Synonym
- NSC 19870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.22 g/mol | CAS Common Chemistry |
| 179.219 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Fusaric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=NC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO2/c1-2-3-4-8-5-6-9(10(12)13)11-7-8/h5-7H,2-4H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DGMPVYSXXIOGJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-98 °C | CAS Common Chemistry |
| Name | Fusaric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 2.1224 | RDKit |
| Molar Refractivity | 49.808300000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 179.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 179.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H13NO2.
