2170722-84-4

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2170722-84-4 Structure

Identification	Back Directory
[Name] 1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-y l}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl }ethan-1-one
[CAS] 2170722-84-4
[Synonyms] CVL-231 1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-y l}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl }ethan-1-one
[Molecular Formula] C20H21F3N4O
[MDL Number] MFCD34186088
[MOL File] 2170722-84-4.mol
[Molecular Weight] 390.4

Chemical Properties	Back Directory
[Boiling point ] 546.7±50.0 °C(Predicted)
[density ] 1.320±0.06 g/cm3(Predicted)
[storage temp. ] Store at -20°C
[solubility ] DMSO : 25 mg/mL (64.04 mM; Need ultrasonic)
[form ] Solid
[pka] 6.14±0.20(Predicted)
[color ] Off-white to light yellow
[InChI] InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3
[InChIKey] DTCZNKWBDTXEBS-UHFFFAOYSA-N
[SMILES] C(=O)(N1CC2=C(C)C=C(C)N=C2C1)CC1CN(C2C=CN=C(C(F)(F)F)C=2)C1

Safety Data	Back Directory
[Symbol(GHS) ] GHS07
[Signal word ] Warning
[Hazard statements ] H302-H335-H319-H315
[Precautionary statements ] P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Hazard Information	Back Directory
[Uses] Emraclidine (CVL-231) is a muscarinic M4 receptor positive allosteric modulator (WO2018002760, compound 11). Emraclidine can be used for the research of neurological diseases[1].
[storage] Store at -20°C
[References] [1] WO2018002760

Spectrum Detail	Back Directory
[Spectrum Detail] 1-{2,4-dimethyl-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-y l}-2-{1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl }ethan-1-one(2170722-84-4)¹HNMR

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