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CAS 25796-94-5 3-methyl-1H-pyrrolo[3,2-b]pyridine molecular structure lightbox
CAS RN: 25796-94-5

3-methyl-1H-pyrrolo[3,2-b]pyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250209 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS25796-94-5
  • Purity/Analytical Methods: >99.0%
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25796-94-5 / 3-methyl-1H-pyrrolo[3,2-b]pyridine

Standard CAS: 25796-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25796-94-5
Multi CAS
No
Molecular Formula
C8H8N2
Molecular Weight
132.160000
Exact Mass
132.068748
SMILES
CC1=CNC2=C1N=CC=C2
InChI
InChI=1S/C8H8N2/c1-6-5-10-7-3-2-4-9-8(6)7/h2-5,10H,1H3
InChIKey
ZLFHWHHHXXMPEY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
1
H-bond donors
1
Molar refractivity
40.83
TPSA
28.68

LogP / Solubility

WLOGP
1.87
MLOGP
1.64
XLogP3
1.4
Consensus LogP
1.64
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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