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CAS 2050038-84-9 3H-Imidazo[1,2-a]pyrrolo[2,3-e]pyrazine, 8-[(3R,4S)-4-ethyl-3-pyrrolidinyl]-, hydrochloride (1:2) molecular structure lightbox
CAS RN: 2050038-84-9

3H-Imidazo[1,2-a]pyrrolo[2,3-e]pyrazine, 8-[(3R,4S)-4-ethyl-3-pyrrolidinyl]-, hydrochloride (1:2)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2050038-84-9
  • Purity/Analytical Methods: >99.0%
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2050038-84-9 / 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

Standard CAS: 2050038-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2050038-84-9
Multi CAS
No
Molecular Formula
C14H19Cl2N5
Molecular Weight
328.200000
Exact Mass
327.101751
SMILES
CC[C@@H]1CNC[C@@H]1C2=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,2,5-6H2,1H3;2*1H/t9-,10+;;/m1../s1
InChIKey
LKVHWZCFMAQTFX-NKRBYZSKSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
88.73
TPSA
58.01

LogP / Solubility

WLOGP
2.77
MLOGP
2.45
XLogP3
2.77
Consensus LogP
2.66
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
4

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