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CAS 1092563-68-2 1-(1-Boc-4-piperidyl)-3-methylpyrazole-4-boronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1092563-68-2

1-(1-Boc-4-piperidyl)-3-methylpyrazole-4-boronic Acid Pinacol Ester

  • Product code: SSC-010483
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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 1092563-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1092563-68-2 / tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-Butyl 4-(3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate | 1-(1-Boc-4-piperidyl)-3-methylpyrazole-4-boronic Acid Pinacol Ester | MFCD22570866

Standard CAS: 1092563-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1092563-68-2
Multi CAS
Yes
Molecular Formula
C20H34BN3O4
Molecular Weight
391.300000
Exact Mass
391.264237
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2C)C3CCN(CC3)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H34BN3O4/c1-14-16(21-27-19(5,6)20(7,8)28-21)13-24(22-14)15-9-11-23(12-10-15)17(25)26-18(2,3)4/h13,15H,9-12H2,1-8H3
InChIKey
CEDVIMODHITMNP-UHFFFAOYSA-N
Synonyms
tert-Butyl 4-(3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)piperidine-1-carboxylate 1-(1-Boc-4-piperidyl)-3-methylpyrazole-4-boronic Acid Pinacol Ester MFCD22570866 tert-butyl 4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate tert-butyl 4-[3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]piperidine-1-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
5
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
108.76
TPSA
65.82

LogP / Solubility

WLOGP
3.06
MLOGP
2.72
XLogP3
3.06
Consensus LogP
2.95
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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