8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride - CAS 2050038-84-9

Name: 8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB066064
Product Name:	8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride
CAS:	2050038-84-9
Synonyms:	8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine dihydrochloride; 8-((3r,4s)-4-ethyl-3-pyrrolidinyl)-3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine 2hcl; 12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene; dihydrochloride; 3H-Imidazo[1,2-a]pyrrolo[2,3-e]pyrazine, 8-[(3R,4S)-4-ethyl-3-pyrrolidinyl]-, hydrochloride (1:2)

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	12-[(3R,4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaenedihydrochloride
Description:	8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride is a useful intermediate in the preparation of Upadacitinib, a JAK1 inhibitor.
Molecular Weight:	255.33 + 2(36.46)
Molecular Formula:	C14H17N5·2HCl
Canonical SMILES:	CCC1CNCC1C2=CN=C3N2C4=C(NC=C4)N=C3.Cl.Cl
InChI:	InChI=1S/C14H17N5.2ClH/c1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14/h3-4,7-10,15-16H,2,5-6H2,1H32*1H/t9-,10+/m1../s1
InChI Key:	LKVHWZCFMAQTFX-NKRBYZSKSA-N
References:	Rozema, M. J., et al. Org. Process Res. Dev., PagesAhead of Print (2021).

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P333+P313, P362+P364, and P501
Signal Word:	Danger

Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	3
Defined Atom Stereocenter Count:	2
Defined Bond Stereocenter Count:	0
Exact Mass:	327.101751
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	4
Isotope Atom Count:	0
Monoisotopic Mass:	327.101751
Rotatable Bond Count:	2
Topological Polar Surface Area:	58Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0

8-((3R,4S)-4-Ethylpyrrolidin-3-yl)-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine Dihydrochloride - CAS 2050038-84-9

Technical Data

Safety and Hazards

Computed Properties

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