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CAS 271-78-3 2H-Pyrazolo[3,4-d]pyrimidine (8CI,9CI) molecular structure lightbox
CAS RN: 271-78-3

2H-Pyrazolo[3,4-d]pyrimidine (8CI,9CI)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251017 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS271-78-3
  • Purity/Analytical Methods: >99.0%
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271-78-3 / 1H-pyrazolo[3,4-d]pyrimidine

Standard CAS: 271-78-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
271-78-3
Multi CAS
No
Molecular Formula
C5H4N4
Molecular Weight
120.110000
Exact Mass
120.043596
SMILES
C1=C2C=NNC2=NC=N1
InChI
InChI=1S/C5H4N4/c1-4-2-8-9-5(4)7-3-6-1/h1-3H,(H,6,7,8,9)
InChIKey
QUKPALAWEPMWOS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
31.68
TPSA
54.46

LogP / Solubility

WLOGP
0.35
MLOGP
0.3
XLogP3
0.2
Consensus LogP
0.28
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.73
Class (SILICOS-IT)
Very 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)
-3.2

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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