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CAS 1073372-04-9 1-(Benzenesulfonyl)-1H-pyrazole-4-boronic acid pinacol ester molecular structure lightbox
CAS RN: 1073372-04-9

1-(Benzenesulfonyl)-1H-pyrazole-4-boronic acid pinacol ester

  • Product code: SSC-008943
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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 1073372-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1073372-04-9 / 1-(benzenesulfonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

AKOS015894078

Standard CAS: 1073372-04-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1073372-04-9
Multi CAS
Yes
Molecular Formula
C15H19BN2O4S
Molecular Weight
334.200000
Exact Mass
334.115858
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H19BN2O4S/c1-14(2)15(3,4)22-16(21-14)12-10-17-18(11-12)23(19,20)13-8-6-5-7-9-13/h5-11H,1-4H3
InChIKey
NPRHNPBHUVCHKP-UHFFFAOYSA-N
Synonyms
AKOS015894078

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
86.97
TPSA
70.42

LogP / Solubility

WLOGP
1.42
MLOGP
1.27
XLogP3
1.42
Consensus LogP
1.37
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
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)
-3.75

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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