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Molecule
(-)-Baclofen
CAS: 69308-37-8 · C10H12ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 69308-37-8
- Molecular Formula
- C10H12ClNO2
- Molecular Mass
- 213.66 g/mol
Identifiers
CAS Registry Number
69308-37-8
SMILES
NC[C@H](CC(=O)O)c1ccc(Cl)cc1
InChI Key
KPYSYYIEGFHWSV-QMMMGPOBSA-N
InChI
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
Names and Synonyms
- (-)-Baclofen Common Name
- Benzenepropanoic acid, β-(aminomethyl)-4-chloro-, (βR)- Synonym
- Benzenepropanoic acid, β-(aminomethyl)-4-chloro-, (R)- Synonym
- (βR)-β-(Aminomethyl)-4-chlorobenzenepropanoic acid Synonym
- l-Baclofen Synonym
- (-)-Baclofen Synonym
- (R)-Baclofen Synonym
- (R)-(-)-Baclofen Synonym
- (R)-4-Amino-3-(4-chlorophenyl)butanoic acid Synonym
- D-Baclofen Synonym
- R-(-)-Baclofen Synonym
- (R)-4-Amino-3-(4-chlorophenyl)butyric acid Synonym
- Arbaclofen Synonym
- STX 209 Synonym
- AGI 006 Synonym
- (R)-4-Amino-3-(4-chlorophenyl)butanoic acid Synonym
- (3R)-4-Amino-3-(4-chlorophenyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.66 g/mol | CAS Common Chemistry |
| 213.664 g/mol | RDKit | |
| 213.661 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC(C1=CC=C(Cl)C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KPYSYYIEGFHWSV-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 188-189 °C @ Solvent: Hexane, Isopropanol | CAS Common Chemistry |
| Name | (-)-Baclofen | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.857 | RDKit |
| Molar Refractivity | 55.50020000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 213.055656304 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 |
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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 = 213.66 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H12ClNO2.
