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CAS 287177-82-6 1H-Pyrazolo[3,4-d]pyrimidin-6-amine (9CI) molecular structure lightbox
CAS RN: 287177-82-6

1H-Pyrazolo[3,4-d]pyrimidin-6-amine (9CI)

  • Product code: SSC-130353
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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 287177-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

287177-82-6 / 1H-pyrazolo[3,4-d]pyrimidin-6-amine

Standard CAS: 287177-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
287177-82-6
Multi CAS
No
Molecular Formula
C5H5N5
Molecular Weight
135.130000
Exact Mass
135.054495
SMILES
C1=C2C=NNC2=NC(=N1)N
InChI
InChI=1S/C5H5N5/c6-5-7-1-3-2-8-10-4(3)9-5/h1-2H,(H3,6,7,8,9,10)
InChIKey
SMXRCJBCWRHDJE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.1
TPSA
80.48

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.06
XLogP3
-0.2
Consensus LogP
-0.11
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-0.62
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very 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)
-3.59

Drug-likeness / Medicinal Chemistry

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

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