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CAS 2126177-49-7 1-methyl-octahydro-1h-pyrrolo[2,3-c]pyridine 2hcl molecular structure lightbox
CAS RN: 2126177-49-7

1-methyl-octahydro-1h-pyrrolo[2,3-c]pyridine 2hcl

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250321 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2126177-49-7
  • Purity/Analytical Methods: >99.0%
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2126177-49-7 / 1-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine;dihydrochloride

Standard CAS: 2126177-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2126177-49-7
Multi CAS
No
Molecular Formula
C8H18Cl2N2
Molecular Weight
213.150000
Exact Mass
212.084704
SMILES
CN1CCC2C1CNCC2.Cl.Cl
InChI
InChI=1S/C8H16N2.2ClH/c1-10-5-3-7-2-4-9-6-8(7)10;;/h7-9H,2-6H2,1H3;2*1H
InChIKey
ZNGNHZVUDXXMJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.51
TPSA
15.27

LogP / Solubility

WLOGP
1.14
MLOGP
1.01
XLogP3
1.14
Consensus LogP
1.1
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.99
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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