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CAS 1364663-38-6 tert-butyl 5-cyano-1H-pyrrolo[3,2-b]pyridine-1-carboxylate molecular structure lightbox
CAS RN: 1364663-38-6

tert-butyl 5-cyano-1H-pyrrolo[3,2-b]pyridine-1-carboxylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 50mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1364663-38-6
  • Purity/Analytical Methods: >99.0%
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1364663-38-6 / tert-butyl 5-cyanopyrrolo[3,2-b]pyridine-1-carboxylate

Standard CAS: 1364663-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1364663-38-6
Multi CAS
No
Molecular Formula
C13H13N3O2
Molecular Weight
243.260000
Exact Mass
243.100777
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=CC(=N2)C#N
InChI
InChI=1S/C13H13N3O2/c1-13(2,3)18-12(17)16-7-6-10-11(16)5-4-9(8-14)15-10/h4-7H,1-3H3
InChIKey
VZWMSWICLZNLGA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
66.08
TPSA
67.91

LogP / Solubility

WLOGP
2.69
MLOGP
2.37
XLogP3
2.3
Consensus LogP
2.45
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.29

Drug-likeness / Medicinal Chemistry

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

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