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CAS 1190314-86-3 4-Fluoro-7-azainole-3-carbaldehyde molecular structure lightbox
CAS RN: 1190314-86-3

4-Fluoro-7-azainole-3-carbaldehyde

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1190314-86-3
  • Purity/Analytical Methods: >99.0%
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1190314-86-3 / 4-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde

4-Fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde | 4-Fluoro-7-azainole-3-carboxaldehyde | SCHEMBL29952362

Standard CAS: 1190314-86-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190314-86-3
Multi CAS
No
Molecular Formula
C8H5FN2O
Molecular Weight
164.140000
Exact Mass
164.038591
SMILES
C1=CN=C2C(=C1F)C(=CN2)C=O
InChI
InChI=1S/C8H5FN2O/c9-6-1-2-10-8-7(6)5(4-12)3-11-8/h1-4H,(H,10,11)
InChIKey
SBHZLMHAKXVWFM-UHFFFAOYSA-N
Synonyms
4-Fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbaldehyde 4-Fluoro-7-azainole-3-carboxaldehyde SCHEMBL29952362 DTXSID401225297 CS-0338842

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
41.44
TPSA
45.75

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
0.9
Consensus LogP
1.25
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.1
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)
-2.65

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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