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Molecule
Carisoprodol
CAS: 78-44-4 · C12H24N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-44-4
- Molecular Formula
- C12H24N2O4
- Molecular Mass
- 260.33 g/mol
Identifiers
CAS Registry Number
78-44-4
SMILES
CCCC(C)(COC(=N)O)COC(O)=NC(C)C
InChI Key
OFZCIYFFPZCNJE-UHFFFAOYSA-N
InChI
InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
Names and Synonyms
- Carisoprodol Common Name
- Carbamic acid, N-(1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester Synonym
- Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester) Synonym
- Carbamic acid, (1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester Synonym
- Carbamic acid, isopropyl-, 2-(hydroxymethyl)-2-methylpentyl ester, carbamate Synonym
- Apesan Synonym
- Carisoprodatum Synonym
- Carisoprodol Synonym
- Isomeprobamate Synonym
- Isopropyl meprobamate Synonym
- N-Isopropyl-2-methyl-2-propyl-1,3-propanediol dicarbamate Synonym
- 2-Methyl-2-propyl-1,3-propanediol carbamate isopropylcarbamate Synonym
- Rela (carbamic acid) Synonym
- Soma Synonym
- Somadril Synonym
- Isoprothane Synonym
- Carisoma Synonym
- Isobamate Synonym
- Carisoprodate Synonym
- Caprodat Synonym
- Domarax Synonym
- Flexal Synonym
- Flexartal Synonym
- Miolisodal Synonym
- Mioril Synonym
- Sanoma Synonym
- Somalgit Synonym
- Relasom Synonym
- Isoprotane Synonym
- Isoprotan Synonym
- Izoprotan Synonym
- Skutamil Synonym
- Atonalyt Synonym
- Stialgin Synonym
- Calenfa Synonym
- Carisol Synonym
- Arusal Synonym
- NIH 10966 Synonym
- NSC 172124 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.33 g/mol | CAS Common Chemistry |
| 260.334 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(C)(COC(=O)NC(C)C)CCC)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16) | CAS Common Chemistry |
| InChI Key | InChIKey=OFZCIYFFPZCNJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | Carisoprodol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.13000000000001 Ų | RDKit |
| 95.13 Ų | RDKit | |
| LogP | 2.6411700000000007 | RDKit |
| 2.6412 | RDKit | |
| 2.45 | chempirical lib | |
| Molar Refractivity | 70.47430000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 260.173607248 g/mol | RDKit |
| Boiling Point | 160-170 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 260.33 g/mol. Edit any field — others recompute live.
