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CAS 1000802-51-6 1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester molecular structure lightbox
CAS RN: 1000802-51-6

1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester

  • Product code: SSC-000372
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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 1000802-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1000802-51-6 / 1-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine

1000802-51-6 | 1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester | 1-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl)ethyl)piperidine

Standard CAS: 1000802-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000802-51-6
Multi CAS
No
Molecular Formula
C16H28BN3O2
Molecular Weight
305.200000
Exact Mass
305.227457
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCN3CCCCC3
InChI
InChI=1S/C16H28BN3O2/c1-15(2)16(3,4)22-17(21-15)14-12-18-20(13-14)11-10-19-8-6-5-7-9-19/h12-13H,5-11H2,1-4H3
InChIKey
CUDGRVPQYNPZOL-UHFFFAOYSA-N
Synonyms
1000802-51-6 1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronic Acid Pinacol Ester 1-(2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazol-1-yl)ethyl)piperidine MFCD21337776 1-[2-(1-Piperidyl)ethyl]-1H-pyrazole-4-boronicAcidPinacolEster

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
88.23
TPSA
39.52

LogP / Solubility

WLOGP
1.67
MLOGP
1.48
XLogP3
1.67
Consensus LogP
1.61
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.4

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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