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CAS 668980-99-2 6-Bromo-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine hydrochloride molecular structure lightbox
CAS RN: 668980-99-2

6-Bromo-3-isopropyl-[1,2,4]triazolo[4,3-a]pyridine hydrochloride

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Batchno.20251010 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS668980-99-2
  • Purity/Analytical Methods: >99.0%
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668980-99-2 / 6-bromo-3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridine;hydrochloride

Standard CAS: 668980-99-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
668980-99-2
Multi CAS
No
Molecular Formula
C9H11BRCLN3
Molecular Weight
276.560000
Exact Mass
274.982490
InChI
InChI=1S/C9H10BrN3.ClH/c1-6(2)9-12-11-8-4-3-7(10)5-13(8)9;/h3-6H,1-2H3;1H
InChIKey
YIMXIQLCXJYRGO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.02
TPSA
30.19

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.25

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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