Basic information
- CAS
357399-43-0- Standard SMILES
CC1NC(C)(C)COC1(O)c1cccc(Cl)c1- InChIKey
RCOBKSKAZMVBHT-UHFFFAOYSA-N- Molecular formula
- C13H18ClNO2
- Average molar mass
- 255.74 g/mol
- Monoisotopic mass
- 255.1026065
Names & identifiers
- Preferred name
- 2-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinol
- IUPAC
- 2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol
- English name
- BUPROPION MORPHOLINOL
- Molecular formula
- C13H18ClNO2
- Molecular weight
- 255.74
Names & synonyms
357399-43-02-(3-Chlorophenyl)-3,5,5-trimethyl-2-morpholinolDTXSID90431622RefChem:1061070DTXCID30817986Hydroxy BupropionBupropion morpholinol2-(3-CHLOROPHENYL)-3,5,5-TRIMETHYLMORPHOLIN-2-OLBupropion Morpholinol Impurity2-Hydroxy-2-(3'-chlorophenyl)-3,5,5-trimethylmorpholineOprea1_6540952-(3-chlorophenyl)-3,5,5-trimethyl-morpholin-2-ol
Show more names
(±)-HydroxybupropionBupropion Impurity 12Bupropion Morpholinol RacemateBupropion Hydroxy Cyclic Impurity(±)-Hydroxy bupropion in methanol2-(3-Chlorophenyl)-3,5,5-triMethyl-Hydroxy Bupropion/Bupropion MorpholinolBupropion Morpholinol (Hydroxy Bupropion)Hydroxy Bupropion mixture of (R,R) and (S,S)
SCHEMBL2599138CHEMBL4561343SCHEMBL30486031AKOS025149627AS-6162FH23927NCGC00475870-01CS-0012372
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 41.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 285
Experimental & physicochemical properties
Human DrugsAntidepressants -> Norepinephrine and dopamine reuptake inhibitor (NDRI) metabolite
Collision Cross Section154.9 Ų [M-OH]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: Antidepressants]
Physicochemical properties
- Melting point
- 121 · 121-123°C
- Boiling point
- 386.6 · 386.6±42.0 °C(Predicted)
- Density
- 1.144 · 1.144±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- 20 mg/ml; · DMF: 20 mg/ml; DMSO: 20 mg/ml; Ethanol: 20 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.50 mg/ml
- form
- A crystalline solid
- pka
- 11.9 · 11.90±0.60(Predicted)
- color
- White to off-white
- InChI
- InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
UsesA metabolite of Bupropion, an antidepressant. The compound exists mainly as cyclic acetal (2-hydroxy-2-(3’-chlorophenyl)-355-trimethylmorpholine). See US Pat. # 634.2496
Suppliers50 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
上海波以尔化工有限公司[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
希瓦生物科技（广州）有限公司13268215580 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
山东沃德森生物科技有限公司0531-88723173 18596073690 · [email protected]
Related reactions
2 records
Compound notes
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