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CAS 850568-31-9 4-(1H-TETRAZOL-5-YL-CARBAMOYL)BENZENEBORONIC ACID, HCL molecular structure lightbox
CAS RN: 850568-31-9

4-(1H-TETRAZOL-5-YL-CARBAMOYL)BENZENEBORONIC ACID, HCL

Product Availability

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250223 1g In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20251113 250mg In stock Shanghai Inquiry
Batchno.20250118 5g Out of stock Inquiry
  • Product code: SSC-193015
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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 850568-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

850568-31-9 / [4-(2H-tetrazol-5-ylcarbamoyl)phenyl]boronic acid;hydrochloride

Standard CAS: 850568-31-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
850568-31-9
Multi CAS
Yes
Molecular Formula
C8H9BCLN5O3
Molecular Weight
269.450000
Exact Mass
269.048697
InChI
InChI=1S/C8H8BN5O3.ClH/c15-7(10-8-11-13-14-12-8)5-1-3-6(4-2-5)9(16)17;/h1-4,16-17H,(H2,10,11,12,13,14,15);1H
InChIKey
AZODLVUFJXZNTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
4
Molar refractivity
65.65
TPSA
124.02

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.26
XLogP3
-1.45
Consensus LogP
-1.39
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
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)
-5.39

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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