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CAS 1355170-70-5 methyl 8-bromo-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate molecular structure lightbox
CAS RN: 1355170-70-5

methyl 8-bromo-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

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Batchno.20251129 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1355170-70-5
  • Purity/Analytical Methods: >99.0%
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1355170-70-5 / methyl 8-bromo-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

Standard CAS: 1355170-70-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1355170-70-5
Multi CAS
No
Molecular Formula
C8H6BrN3O2
Molecular Weight
256.060000
Exact Mass
254.964340
SMILES
COC(=O)C1=CN2C(=NC=N2)C(=C1)Br
InChI
InChI=1S/C8H6BrN3O2/c1-14-8(13)5-2-6(9)7-10-4-11-12(7)3-5/h2-4H,1H3
InChIKey
RJMHIBOUKAMBIK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
52.03
TPSA
56.49

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
1.3
Consensus LogP
1.24
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.58
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

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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