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CAS 5444-61-1 1-Benzyl-1H-pyrazolo[3,4-d]pyriMidin-4-aMine molecular structure lightbox
CAS RN: 5444-61-1

1-Benzyl-1H-pyrazolo[3,4-d]pyriMidin-4-aMine

  • Product code: SSC-162118
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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 5444-61-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

5444-61-1 / 1-benzylpyrazolo[3,4-d]pyrimidin-4-amine

Standard CAS: 5444-61-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5444-61-1
Multi CAS
Yes
Molecular Formula
C12H11N5
Molecular Weight
225.250000
Exact Mass
225.101445
InChI
InChI=1S/C12H11N5/c13-11-10-6-16-17(12(10)15-8-14-11)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,13,14,15)
InChIKey
MFJROXVGGWPNPO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
65.28
TPSA
69.62

LogP / Solubility

WLOGP
1.46
MLOGP
1.29
XLogP3
1
Consensus LogP
1.25
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.06

Drug-likeness / Medicinal Chemistry

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

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