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Basic information
- CAS
1750-45-4- Standard SMILES
O=c1[nH]c2cc(Cl)c(O)cc2o1- InChIKey
AGLXDWOTVQZHIQ-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3
- Average molar mass
- 185.56 g/mol
- Monoisotopic mass
- 184.9879707
Names & identifiers
- Preferred name
- 6-Hydroxychlorzoxazone
- IUPAC
- 5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one
- English name
- 6-HYDROXYCHLORZOXAZONE
- Molecular formula
- C7H4ClNO3
- Molecular weight
- 185.56
Names & synonyms
6-Hydroxychlorzoxazone1750-45-42(3H)-Benzoxazolone, 5-chloro-6-hydroxy-5-Chloro-6-hydroxy-2-benzoxazolinone2-BENZOXAZOLINONE, 5-CHLORO-6-HYDROXY-M5YLT4Y73FDTXSID50169919NSC-24955RefChem:104765DTXCID90924106-hydroxy Chlorzoxazone5-Chloro-6-hydroxybenzo[d]oxazol-2(3H)-one
Show more names
6-HYDROXY CHLORZOXAZONE-D25-CHLORO-6-HYDROXYBENZOXAZONE6-Hydroxy Chlorzoxazone-15N-d26 Hydroxy Chlorzoxazone 13C 15NChlorzoxazone 6-Hydroxy Impurity6-Hydroxychlorzoxazone >=98% (HPLC)
5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-oneNSC 249555-Chloro-6-hydroxy-2(3H)-benzoxazolone5-chloro-6-hydroxy-1,3-benzoxazol-2(3h)-oneMFCD00143502BRN 09116742(3H)-Benzoxazolone,5-chloro-6-hydroxy-5-chloro-6-hydroxy-2-benzoxazolinon
Database identifiers
- CAS
1750-45-4- PubChem CID
- 2734
- DTXSID
DTXSID50169919- ChEMBL
CHEMBL3182250- ChEBI
CHEBI:184399- UNII
- M5YLT4Y73F
- EC Number
- 621-147-2
- Nikkaji
- J41.861G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.4
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 240 · 240-242°C
- Density
- 1.649 · 1.649±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- methanol: soluble
- form
- Solid
- pka
- 7.83 · 7.83±0.70(Predicted)
- color
- white to pink
- InChI
- 1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
- InChIKey
- AGLXDWOTVQZHIQ-UHFFFAOYSA-N
- SMILES
- Oc1cc2OC(=O)Nc2cc1Cl
- CAS DataBase Reference
- 1750 · 1750-45-4
- FDA UNII
- 5 YLT4Y73F · M5YLT4Y73F
- UNSPSC Code
- 12161501 · 12161501
- NACRES
- 77 · NA.77
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- rtecs
- DM5260000
- hs_code
- 29349990
- risk_code
- 36/37/38-39/23/24/25-23/24/25-11
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T,F
- safety_code
- 26-45-36/37-16-7
Chemistry & industry
Pharmacology
Metabolism/Metabolites6-Hydroxychlorzoxazone is a known human metabolite of chlorzoxazone.
Tissue LocationsKidney；Liver
Cellular LocationsCytoplasm；Membrane
Applications
Uses6-Hydroxychlorzoxazone has been used for HPLC-based metabolic assays of chlorzoxazone.
UsesA major metabolite of chlorzoxazone. Formed by the actions of cytochrome P450IIE1
Suppliers68 total
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Related reactions
2 records
Compound notes
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