Basic information
- CAS
63234-80-0- Standard SMILES
Cc1nc2n(c(=O)c1CCCl)CCCC2- InChIKey
CMWCQQUYLPYOMY-UHFFFAOYSA-N- Molecular formula
- C11H15ClN2O
- Average molar mass
- 226.7 g/mol
- Monoisotopic mass
- 226.08729078
Names & identifiers
- Preferred name
- 3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4hpyrido(1,2-a)pyrimidin-4-one
- IUPAC
- 3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
- English name
- 3-(2-Chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
- Molecular formula
- C11H15ClN2O
- Molecular weight
- 226.7
Names & synonyms
63234-80-03-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4h-pyrido[1,2-a]pyrimidin-4-one3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4h-pyrido[1,2-a]pyrimidin-4-oneRisperidone impurity L [EP]Piperidopyrimidinone intermediate2089CR1AQN3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4hpyrido(1,2-a)pyrimidin-4-oneDTXSID002126264H-Pyrido(1,2-a)pyrimidin-4-one, 3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-RISPERIDONE IMPURITY L [EP IMPURITY]RISPERIDONE IMPURITY L (EP IMPURITY)3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4h-pyrido(1,2-a)pyrimidin-4-one
Show more names
3-(2-Chloroethyl)-6Paliperidone Impurity 26Risperidone Chloro IMpurityRisperidone Intermediate III3-(2-Chloro-ethyl)-2-methyl-6,7,8,9-tetrahydro-Risperidone Impurity 12(Risperidone EP Impurity L)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
3-(2-chloroethyl)-6,7,8,9-tetrahydro-2-methyl-4h-pyrido(1,2-a)pyrimidin-4-oneRisperidone impurity LRefChem:490882DTXCID30135117613-192-1Risperidone EP Impurity L3-(2-Chloro-ethyl)-2-methyl-6,7,8,9-tetrahydro-pyrido[1,2-a]pyrimidin-4-one3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4h-pyrido[1,2-a]-pyrimidin-4-one
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 32.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 346
Physicochemical properties
- Melting point
- 68.5 · 68.5-69.5 °C
- Boiling point
- 337 °C · 337 °C
- Density
- 1.3 · 1.30
- Flash point
- 157 °C · 157 °C
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.58 · 3.58±0.70(Predicted)
- color
- White to Off-White
- InChI
- InChI=1S/C11H15ClN2O/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h2-7H2,1H3
- InChIKey
- CMWCQQUYLPYOMY-UHFFFAOYSA-N
- SMILES
- C12CCCCN1C(=O)C(CCCl)=C(C)N=2
- CAS DataBase Reference
- 63234 · 63234-80-0(CAS DataBase Reference)
- FDA UNII
- 2089 CR1AQN · 2089CR1AQN
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- ridadr
- UN3261
- hs_code
- 2933.99.9701
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 45
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Limited Quantities
- 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Applications
Uses3-(2-Chloroethyl)-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one (Risperidone EP Impurity L) is an intermediate in the synthesis of Risperidone (R525000), which is a combined serotonin (5-HT2) and dopamine (D2) receptor antagonist.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
北京京宇复瑞科技集团有限责任公司010-83694934 13671295325
梯希爱(上海)化成工业发展有限公司
Related reactions
13 records
Compound notes
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