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CAS 871332-86-4 3-(CYCLOPROPYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID molecular structure lightbox
CAS RN: 871332-86-4

3-(CYCLOPROPYLCARBAMOYL)-5-NITROPHENYLBORONIC ACID

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260624 1g Out of stock Inquiry
Batchno.20260218 250mg In stock Shenzhen Inquiry
Batchno.20260529 5g In stock Shenzhen Inquiry
  • Product code: SSC-196744
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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 871332-86-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

871332-86-4 / [3-(cyclopropylcarbamoyl)-5-nitrophenyl]boronic acid

Standard CAS: 871332-86-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
871332-86-4
Multi CAS
No
Molecular Formula
BC10H11N2O5
Molecular Weight
250.020000
Exact Mass
250.076102
InChI
InChI=1S/C10H11BN2O5/c14-10(12-8-1-2-8)6-3-7(11(15)16)5-9(4-6)13(17)18/h3-5,8,15-16H,1-2H2,(H,12,14)
InChIKey
RUOBGRNHHLTXGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
63.41
TPSA
112.7

LogP / Solubility

WLOGP
-0.83
MLOGP
-0.73
XLogP3
-0.83
Consensus LogP
-0.8
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
Class (SILICOS-IT)
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)
-4.84

Drug-likeness / Medicinal Chemistry

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

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