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CAS 1246759-50-1 tert-butyl 5-chloro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate molecular structure lightbox
CAS RN: 1246759-50-1

tert-butyl 5-chloro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

  • Product code: SSC-028773
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 5g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1246759-50-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 2 In Stock Hong Kong Inquiry
0.25g >95% 2 In Stock Beijing Inquiry
5g >95% 2 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1246759-50-1 / tert-butyl 5-chloro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylate

Standard CAS: 1246759-50-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1246759-50-1
Multi CAS
No
Molecular Formula
C11H12ClN3O2
Molecular Weight
253.680000
Exact Mass
253.061804
SMILES
CC(C)(C)OC(=O)C1=CC2=NN=CN2C(=C1)Cl
InChI
InChI=1S/C11H12ClN3O2/c1-11(2,3)17-10(16)7-4-8(12)15-6-13-14-9(15)5-7/h4-6H,1-3H3
InChIKey
DZJZZPPKBNEHAA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
63.17
TPSA
56.49

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
3
Consensus LogP
2.47
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-2.61

Drug-likeness / Medicinal Chemistry

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

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