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CAS 1416713-35-3 1H-Pyrazolo[3,4-b]pyridine, 3-chloro-1-(tetrahydro-2H-pyran-2-yl)- molecular structure lightbox
CAS RN: 1416713-35-3

1H-Pyrazolo[3,4-b]pyridine, 3-chloro-1-(tetrahydro-2H-pyran-2-yl)-

  • Product code: SSC-052193
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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 1416713-35-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1416713-35-3 / 3-chloro-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

Standard CAS: 1416713-35-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416713-35-3
Multi CAS
No
Molecular Formula
C11H12ClN3O
Molecular Weight
237.680000
Exact Mass
237.066890
SMILES
C1CCOC(C1)N2C3=C(C=CC=N3)C(=N2)Cl
InChI
InChI=1S/C11H12ClN3O/c12-10-8-4-3-6-13-11(8)15(14-10)9-5-1-2-7-16-9/h3-4,6,9H,1-2,5,7H2
InChIKey
ZZQKCJGYBPSTKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
61.38
TPSA
39.94

LogP / Solubility

WLOGP
2.78
MLOGP
2.45
XLogP3
2.6
Consensus LogP
2.61
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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