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CAS 871332-79-5 3-(ETHYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-79-5

3-(ETHYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260516 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-196742
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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 871332-79-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

871332-79-5 / [3-(ethylcarbamoyl)-5-nitrophenyl]boronic acid

Standard CAS: 871332-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871332-79-5
Multi CAS
No
Molecular Formula
BC9H11N2O5
Molecular Weight
238.010000
Exact Mass
238.076102
InChI
InChI=1S/C9H11BN2O5/c1-2-11-9(13)6-3-7(10(14)15)5-8(4-6)12(16)17/h3-5,14-15H,2H2,1H3,(H,11,13)
InChIKey
FWBAGEDRZQWROK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
60.93
TPSA
112.7

LogP / Solubility

WLOGP
-0.98
MLOGP
-0.85
XLogP3
-0.98
Consensus LogP
-0.94
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.81
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.86

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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