Basic information
- CAS
61-80-3- Standard SMILES
Nc1nc2cc(Cl)ccc2o1- InChIKey
YGCODSQDUUUKIV-UHFFFAOYSA-N- Molecular formula
- C7H5ClN2O
- Average molar mass
- 168.58 g/mol
- Monoisotopic mass
- 168.0090405
Overview
Zoxazolamine is a benzoxazole.
Names & identifiers
- Preferred name
- Zoxazolamine
- IUPAC
- 5-chloro-1,3-benzoxazol-2-amine
- English name
- Zoxazolamine
- Molecular formula
- C7H5ClN2O
- Molecular weight
- 168.58
Names & synonyms
Zoxazolamine61-80-32-Amino-5-chlorobenzoxazole5-Chloro-1,3-benzoxazol-2-amineFlexinContrazoleDeflexolZoxine2-Benzoxazolamine, 5-chloro-5-Chloro-2-benzoxazolamineMcN-485Zoxazolamina
Show more names
ZoxaminFlexilonusafma-12NSC 24995
ZoxamineZossazolaminaZoxazolaminumMiazolUri-boiDTXSID1045245NSC-249959DOW362Q29
Database identifiers
- CAS
61-80-3- PubChem CID
- 6103
- DTXSID
DTXSID1045245- ChEMBL
CHEMBL472566- ChEBI
CHEBI:35053- UNII
- 9DOW362Q29
- EC Number
- 200-519-4
- Nikkaji
- J4.820H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 52.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
LogP2.46
Collision Cross Section
129.7 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
127.62 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 181 · 181-184 °C(lit.)
- Boiling point
- 316.8 · 316.8±34.0 °C(Predicted)
- Density
- 1.4369 · 1.4369 (rough estimate)
- refractive index
- 1.5618 · 1.5618 (estimate)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- DMSO, Methanol
- pka
- 0.73 · 0.73±0.10(Predicted)
- form
- Powder
- color
- Light brown to yellow-brown
- Merck
- 13 · 13,10249
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302+H312+H332 (42%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 69 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (98.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- DM4550000
- hs_code
- 29349990
- Toxicity
- LD50 in mice, rats (mg/kg): 376, 102 i.p.; 678, 730 orally (Cain, Roszkowski)
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Storage Class
- 13 - Non Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358)
Gout suppressants that act directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma.
Applications
Usessweetener
UsesZoxazolamine is a centrally acting myorelaxant; formerly used as an antispasmodic and uricosuric. Used as a tool for assessing hepatic cytochrome P-450 activity in rodents.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Related reactions
10 records
Compound notes
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