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CAS 891494-66-9 tert-butyl 3-(7-hydroxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 891494-66-9

tert-butyl 3-(7-hydroxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

  • Product code: SSC-201004
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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: 0.1g, 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 891494-66-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Shenzhen Inquiry
0.25g ＞95% 0 Out of Stock Shanghai Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

891494-66-9 / tert-butyl 3-(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

Standard CAS: 891494-66-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
891494-66-9
Multi CAS
No
Molecular Formula
C16H22N4O3
Molecular Weight
318.370000
Exact Mass
318.169191
InChI
InChI=1S/C16H22N4O3/c1-16(2,3)23-15(22)19-8-4-5-11(10-19)12-9-14(21)20-13(18-12)6-7-17-20/h6-7,9,11,17H,4-5,8,10H2,1-3H3
InChIKey
RAZJLLVBDNZGSW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.59
TPSA
79.7

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
1.1
Consensus LogP
1.71
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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