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CAS 1339892-52-2 1-(2-(Methylsulfonyl)ethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole molecular structure lightbox
CAS RN: 1339892-52-2

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

  • Product code: SSC-041158
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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 1339892-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1339892-52-2 / 1-(2-methylsulfonylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

Standard CAS: 1339892-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1339892-52-2
Multi CAS
No
Molecular Formula
C12H21BN2O4S
Molecular Weight
300.190000
Exact Mass
300.131509
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCS(=O)(=O)C
InChI
InChI=1S/C12H21BN2O4S/c1-11(2)12(3,4)19-13(18-11)10-8-14-15(9-10)6-7-20(5,16)17/h8-9H,6-7H2,1-5H3
InChIKey
CZIIOTXDMLWWHB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
77.65
TPSA
70.42

LogP / Solubility

WLOGP
0.23
MLOGP
0.21
XLogP3
0.23
Consensus LogP
0.22
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-4.39

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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