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CAS 42754-97-2 6-Chloro-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one molecular structure lightbox
CAS RN: 42754-97-2

6-Chloro-1H-pyrazolo[3,4-d]pyrimidin-4(7H)-one

  • Product code: SSC-151022
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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: 0.25g, 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 42754-97-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

42754-97-2 / 6-chloro-5,7a-dihydropyrazolo[3,4-d]pyrimidin-4-one

Standard CAS: 42754-97-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42754-97-2
Multi CAS
Yes
Molecular Formula
C5H3CLN4O
Molecular Weight
170.560000
Exact Mass
169.999538
InChI
InChI=1S/C5H3ClN4O/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1,3H,(H,8,9,11)
InChIKey
JITVQIYLZUAFRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
38.16
TPSA
66.18

LogP / Solubility

WLOGP
0.39
MLOGP
0.34
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-1.24
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.09
Class (SILICOS-IT)
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)
-3.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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