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CAS 2101934-11-4 1-[(3,3-difluorocyclobutyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 2101934-11-4

1-[(3,3-difluorocyclobutyl)methyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251105 250mg / 500mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-099989
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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 2101934-11-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

2101934-11-4 / 1-[(3,3-difluorocyclobutyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 2101934-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2101934-11-4
Multi CAS
No
Molecular Formula
C14H21BF2N2O2
Molecular Weight
298.140000
Exact Mass
298.166414
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3CC(C3)(F)F
InChI
InChI=1S/C14H21BF2N2O2/c1-12(2)13(3,4)21-15(20-12)11-7-18-19(9-11)8-10-5-14(16,17)6-10/h7,9-10H,5-6,8H2,1-4H3
InChIKey
IFSKENZQDQCALU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
75.61
TPSA
36.28

LogP / Solubility

WLOGP
2.23
MLOGP
1.97
XLogP3
2.23
Consensus LogP
2.14
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-2.96

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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