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CAS 1093307-35-7 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1093307-35-7

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

  • Product code: SSC-010595
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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: ＞97%
  • 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 1093307-35-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1093307-35-7 / 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetonitrile

2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetonitrile | 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetonitrile | 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetonitrile

Standard CAS: 1093307-35-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1093307-35-7
Multi CAS
Yes
Molecular Formula
C11H16BN3O2
Molecular Weight
233.080000
Exact Mass
233.133557
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC#N
InChI
InChI=1S/C11H16BN3O2/c1-10(2)11(3,4)17-12(16-10)9-7-14-15(8-9)6-5-13/h7-8H,6H2,1-4H3
InChIKey
LBHVFQPLKQHEQF-UHFFFAOYSA-N
Synonyms
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetonitrile 2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetonitrile 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetonitrile MFCD18383259 C11H16BN3O2

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
63.56
TPSA
60.07

LogP / Solubility

WLOGP
0.71
MLOGP
0.63
XLogP3
0.71
Consensus LogP
0.68
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2
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)
-3.64

Drug-likeness / Medicinal Chemistry

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

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