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CAS 1386457-83-5 tert-butyl 2-(3-iodo-5-methyl-1H-pyrazolo[3,4-c]pyridin-1-yl)acetate molecular structure lightbox
CAS RN: 1386457-83-5

tert-butyl 2-(3-iodo-5-methyl-1H-pyrazolo[3,4-c]pyridin-1-yl)acetate

  • Product code: SSC-048622
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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: 0.1g, 0.25g, 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 1386457-83-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1386457-83-5 / tert-butyl 2-(3-iodo-5-methylpyrazolo[5,4-c]pyridin-1-yl)acetate

Standard CAS: 1386457-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1386457-83-5
Multi CAS
No
Molecular Formula
C13H16IN3O2
Molecular Weight
373.190000
Exact Mass
373.028720
SMILES
CC1=CC2=C(C=N1)N(N=C2I)CC(=O)OC(C)(C)C
InChI
InChI=1S/C13H16IN3O2/c1-8-5-9-10(6-15-8)17(16-12(9)14)7-11(18)19-13(2,3)4/h5-6H,7H2,1-4H3
InChIKey
NVQYOWLAQGQEBG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
80.83
TPSA
57.01

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.09

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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