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CAS 1111269-34-1 1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1111269-34-1

1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

  • Product code: SSC-011996
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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 1111269-34-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1111269-34-1 / 1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole | MFCD18383258 | 1-(2-Bromo-ethyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole

Standard CAS: 1111269-34-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1111269-34-1
Multi CAS
No
Molecular Formula
C11H18BBrN2O2
Molecular Weight
300.990000
Exact Mass
300.064470
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCBr
InChI
InChI=1S/C11H18BBrN2O2/c1-10(2)11(3,4)17-12(16-10)9-7-14-15(8-9)6-5-13/h7-8H,5-6H2,1-4H3
InChIKey
TYBUXKMIWBFFJM-UHFFFAOYSA-N
Synonyms
1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole MFCD18383258 1-(2-Bromo-ethyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-1H-pyrazole 1-(2-bromoethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole 1-(2-bromoethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.73
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
71.74
TPSA
36.28

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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