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Molecule
Bufexamac
CAS: 2438-72-4 · C12H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2438-72-4
- Molecular Formula
- C12H17NO3
- Molecular Mass
- 223.27 g/mol
Identifiers
CAS Registry Number
2438-72-4
SMILES
CCCCOc1ccc(CC(O)=NO)cc1
InChI Key
MXJWRABVEGLYDG-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14)
Names and Synonyms
- Bufexamac Synonym
- Benzeneacetamide, 4-butoxy-N-hydroxy- Synonym
- Acetohydroxamic acid, 2-(p-butoxyphenyl)- Synonym
- 4-Butoxy-N-hydroxybenzeneacetamide Synonym
- CP 1044J3 Synonym
- p-Butoxyphenylacethydroxamic acid Synonym
- 4-Butoxyphenylacethydroxamic acid Synonym
- p-Butoxyphenylacetohydroxamic acid Synonym
- Droxaryl Synonym
- Bufexamac Synonym
- 2-(p-Butoxyphenyl)acetohydroxamic acid Synonym
- Bufexamic acid Synonym
- Droxarol Synonym
- Flogocid Synonym
- Flogocid N plastigel Synonym
- Parfenal Synonym
- Parfenac Synonym
- Anderm Synonym
- Mofenar Synonym
- Malipuran Synonym
- Feximac Synonym
- Norfemac Synonym
- Trolab Synonym
- 2-(4-Butoxyphenyl)acetohydroxamic acid Synonym
- 2-(4-Butoxyphenyl)-N-hydroxyacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.27 g/mol | CAS Common Chemistry |
| 223.272 g/mol | RDKit | |
| Canonical SMILES | O=C(NO)CC1=CC=C(OCCCC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NO3/c1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h4-7,15H,2-3,8-9H2,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=MXJWRABVEGLYDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 154 °C | CAS Common Chemistry |
| Name | Bufexamac | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 2.7537000000000003 | RDKit |
| 2.7537 | RDKit | |
| Molar Refractivity | 62.39930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 223.120843404 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 223.27 g/mol. Edit any field — others recompute live.
