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CAS 864292-49-9 1-tert-butyl-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine molecular structure lightbox
CAS RN: 864292-49-9

1-tert-butyl-4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidine

  • Product code: SSC-195474
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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 864292-49-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

864292-49-9 / 1-tert-butyl-4,6-dichloropyrazolo[5,4-d]pyrimidine

Standard CAS: 864292-49-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
864292-49-9
Multi CAS
No
Molecular Formula
C9H10CL2N4
Molecular Weight
245.110000
Exact Mass
244.028252
InChI
InChI=1S/C9H10Cl2N4/c1-9(2,3)15-7-5(4-12-15)6(10)13-8(11)14-7/h4H,1-3H3
InChIKey
KQMSQBIJCSGTAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
60.34
TPSA
43.6

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
3
Consensus LogP
2.81
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

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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