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CAS 1352395-84-6 4-b]pyridine molecular structure lightbox
CAS RN: 1352395-84-6

4-b]pyridine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1352395-84-6
  • Purity/Analytical Methods: >99.0%
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1352395-84-6 / 3,5-dibromo-2H-pyrazolo[3,4-b]pyridine

Standard CAS: 1352395-84-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352395-84-6
Multi CAS
No
Molecular Formula
C6H3Br2N3
Molecular Weight
276.920000
Exact Mass
276.867320
SMILES
C1=C(C=NC2=NNC(=C21)Br)Br
InChI
InChI=1S/C6H3Br2N3/c7-3-1-4-5(8)10-11-6(4)9-2-3/h1-2H,(H,9,10,11)
InChIKey
RNDCPNRGQLGNGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.29
TPSA
41.57

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.5
Consensus LogP
2.39
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.65

Drug-likeness / Medicinal Chemistry

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

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