Bucloxic Acid
Basic information
- CAS
32808-51-8- Standard SMILES
O=C(O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1- InChIKey
IJTPQQVCKPZIMV-UHFFFAOYSA-N- Molecular formula
- C16H19ClO3
- Average molar mass
- 294.77 g/mol
- Monoisotopic mass
- 294.1022722
Overview
Bucloxic acid is an aromatic ketone.
Names & identifiers
- Preferred name
- Bucloxic Acid
- IUPAC
- 4-(3-chloro-4-cyclohexylphenyl)-4-oxobutanoic acid
- English name
- bucloxic acid
- Molecular formula
- C16H19ClO3
- Molecular weight
- 294.776
Names & synonyms
Bucloxic acid32808-51-8Acido bucloxicoAcide bucloxiqueAcidum bucloxicumKV89R7ELF8CB 8043-(3-Chloro-4-cyclohexylbenzoyl)propionic acidCB-804DTXSID5022695bucloxalRefChem:121818
Show more names
Esfar804CBBucloxicAcide bucloxique [inn-french]3-Chloro-4-cyclohexyl-γ-oxobenzenebutyric acid3-(3-chloro-4-cyclohexylbenzoyl)-propionic acid4-(4-cyclohexyl-3-chlorophenyl)-4-oxobutyric acid
DTXCID102695804-CB4-(3-chloro-4-cyclohexylphenyl)-4-oxobutyric acid251-231-0bucloxicacid4-(3-chloro-4-cyclohexylphenyl)-4-oxobutanoic acidBucloxonic acid804CB;Bucloxonic acid;Esfar
Database identifiers
- CAS
32808-51-8- PubChem CID
- 93159
- DTXSID
DTXSID5022695- ChEMBL
CHEMBL1697824- ChEBI
CHEBI:135236- UNII
- KV89R7ELF8
- EC Number
- 251-231-0
- Nikkaji
- J19.760B
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 350
Experimental & physicochemical properties
LogP4.36
Physicochemical properties
- Melting point
- 163 ° · 163°
- Boiling point
- 408.08 °C · 408.08°C (rough estimate)
- Density
- 1.128 · 1.1280 (rough estimate)
- refractive index
- 1.4585 · 1.4585 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 4.43 · 4.43±0.17(Predicted)
- FDA UNII
- 89 R7ELF8 · KV89R7ELF8
- Toxicity
- 50 in · LD50 in mice, rats (mg/kg): 900, 120 orally; 1100, 210 i.p (Krausz, p. 1360)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice, rats (mg/kg): 900, 120 orally; 1100, 210 i.p (Krausz, p. 1360)
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs used for their actions on skeletal muscle. Included are agents that act directly on skeletal muscle, those that alter neuromuscular transmission (NEUROMUSCULAR BLOCKING AGENTS), and drugs that act centrally as skeletal muscle relaxants (MUSCLE RELAXANTS, CENTRAL). Drugs used in the treatment of movement disorders are ANTI-DYSKINESIA AGENTS.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Bucloxic acid is an aromatic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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