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CAS 1422126-12-2 1-[2-(azetidin-1-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1422126-12-2

1-[2-(azetidin-1-yl)ethyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

  • Product code: SSC-052979
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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 1422126-12-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1422126-12-2 / 1-[2-(azetidin-1-yl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 1422126-12-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422126-12-2
Multi CAS
No
Molecular Formula
C14H24BN3O2
Molecular Weight
277.170000
Exact Mass
277.196157
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCN3CCC3
InChI
InChI=1S/C14H24BN3O2/c1-13(2)14(3,4)20-15(19-13)12-10-16-18(11-12)9-8-17-6-5-7-17/h10-11H,5-9H2,1-4H3
InChIKey
UPOMLRSTOUFYAC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
79
TPSA
39.52

LogP / Solubility

WLOGP
0.89
MLOGP
0.79
XLogP3
0.89
Consensus LogP
0.86
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-3.78

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
1.5

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