P-88-8991
Basic information
- CAS
133454-55-4- Standard SMILES
COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1- InChIKey
SBKZGLWZGZQVHA-UHFFFAOYSA-N- Molecular formula
- C24H29FN2O4
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.21113557
Names & identifiers
- Preferred name
- P-88-8991
- IUPAC
- 1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol
- English name
- Hydroxy Iloperidone
- Molecular formula
- C24H29FN2O4
- Molecular weight
- 428.5
Names & synonyms
133454-55-4UNII-ARO6P38EJSARO6P38EJSP 88-8991P-88-8991Benzenemethanol, 4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxy-alpha-methyl-BENZENEMETHANOL, 4-(3-(4-(6-FLUORO-1,2-BENZISOXAZOL-3-YL)-1-PIPERIDINYL)PROPOXY)-3-METHOXY-.ALPHA.-METHYL-RefChem:202466Hydroxy IloperidoneIloperidone metabolite Hydroxy IloperidoneIloperidone Metabolite P88P88;Hydroxy Iloperidone
Show more names
P 88Iloperidone Impurity 11Hydroxy Iloperidone solutionIloperidone metaboilte P88(R-Isomer)Phenol,3-fluoro-6-(trifluoromethyl)-
Iloperidone Impurity 8P-88CHEMBL143941-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanol1-(4-(3-(4-(6-Fluorobenzo[d]isoxazol-3-yl)piperidin-1-yl)propoxy)-3-methoxyphenyl)ethan-1-olC24H29FN2O44-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-?-methylbenzenemethanol; P 88; P 88-8991;Iloperidone Hydroxy Impurity
Database identifiers
- CAS
133454-55-4- PubChem CID
- 9823904
- DTXSID
DTXSID10431361- ChEMBL
CHEMBL14394- UNII
- ARO6P38EJS
- EC Number
- 802-848-4
- Nikkaji
- J998.630H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 548
Physicochemical properties
- Boiling point
- 596.538 · 596.538±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.212 · 1.212±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- Flash point
- 9 ℃ · 9℃
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform: slightly soluble; Methanol: slightly soluble
- form
- A solid
- pka
- 14.262 · 14.262±0.20(predicted)
- color
- White to off-white
- FDA UNII
- 6 P38EJS · ARO6P38EJS
- Symbol(GHS)
- 2 · GHS02,GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 225 · H225-H301+H311+H331-H370
- Precautionary statements
- 210 · P210-P260-P280-P301+P310-P311
- RIDADR
- 1230 · UN1230 - class 3 - PG 2 - Methanol
- WGK Germany
- 1 · 1
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 1
- ridadr
- UN1230 - class 3 - PG 2 - Methanol
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS06,GHS08
- Hazard statements
- H225-H301+H311+H331-H370
- Precautionary statements
- P210-P260-P280-P301+P310-P311
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]-3-methoxy-a-methylbenzene methanol is a known human metabolite of iloperidone.
Applications
UsesA hydroxylated metabolite of Iloperidone (I267200).
Suppliers
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Related reactions
1 records
Compound notes
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