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CAS 1429171-52-7 ethyl 6-chloro-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate molecular structure lightbox
CAS RN: 1429171-52-7

ethyl 6-chloro-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate

  • Product code: SSC-054197
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1429171-52-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1429171-52-7 / ethyl 6-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate

Standard CAS: 1429171-52-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429171-52-7
Multi CAS
No
Molecular Formula
C10H10ClN3O2
Molecular Weight
239.660000
Exact Mass
239.046154
SMILES
CCOC(=O)C1=CC(=NC2=NNC(=C12)C)Cl
InChI
InChI=1S/C10H10ClN3O2/c1-3-16-10(15)6-4-7(11)12-9-8(6)5(2)13-14-9/h4H,3H2,1-2H3,(H,12,13,14)
InChIKey
RGQZVEXLCYVQHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.59
TPSA
67.87

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
2.4
Consensus LogP
2.12
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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)
-2.69

Drug-likeness / Medicinal Chemistry

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

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