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CAS 1174297-28-9 4-ethynyl-1H-pyrrolo[2,3-b]pyridine molecular structure lightbox
CAS RN: 1174297-28-9

4-ethynyl-1H-pyrrolo[2,3-b]pyridine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251230 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1174297-28-9
  • Purity/Analytical Methods: >99.0%
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1174297-28-9 / 4-ethynyl-1H-pyrrolo[2,3-b]pyridine

4-ethynyl-1H-pyrrolo[2,3-b]pyridine | 1H-Pyrrolo[2,3-b]pyridine, 4-ethynyl- | SCHEMBL1328751

Standard CAS: 1174297-28-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1174297-28-9
Multi CAS
No
Molecular Formula
C9H6N2
Molecular Weight
142.160000
Exact Mass
142.053098
SMILES
C#CC1=C2C=CNC2=NC=C1
InChI
InChI=1S/C9H6N2/c1-2-7-3-5-10-9-8(7)4-6-11-9/h1,3-6H,(H,10,11)
InChIKey
DHJZKZCLQAPHJR-UHFFFAOYSA-N
Synonyms
4-ethynyl-1H-pyrrolo[2,3-b]pyridine 1H-Pyrrolo[2,3-b]pyridine, 4-ethynyl- SCHEMBL1328751 SCHEMBL31140724 DHJZKZCLQAPHJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
44.03
TPSA
28.68

LogP / Solubility

WLOGP
1.54
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.5
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.87
Class (SILICOS-IT)
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)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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