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CAS 398117-44-7 1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, 3-iodo molecular structure lightbox
CAS RN: 398117-44-7

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, 3-iodo

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20251225 1g Out of stock Inquiry
Batchno.20260321 250mg Out of stock Inquiry
Batchno.20250522 5g Out of stock Inquiry
  • Product code: SSC-147563
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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: ＞97%
  • 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 398117-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

398117-44-7 / 3-iodo-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

Standard CAS: 398117-44-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
398117-44-7
Multi CAS
No
Molecular Formula
C5H5In6
Molecular Weight
276.040000
Exact Mass
275.962040
InChI
InChI=1S/C5H5IN6/c6-2-1-3(7)9-5(8)10-4(1)12-11-2/h(H5,7,8,9,10,11,12)
InChIKey
WRILOVVXQWXBHF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.23
TPSA
106.5

LogP / Solubility

WLOGP
0.12
MLOGP
0.12
XLogP3
0.2
Consensus LogP
0.15
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.32

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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