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CAS 179942-55-3 4-(2H-TETRAZOL-5-YL)-PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 179942-55-3

4-(2H-TETRAZOL-5-YL)-PHENYLBORONIC ACID

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250908 100mg In stock Shanghai Inquiry
Batchno.20260215 1g In stock Shanghai Inquiry
Batchno.20260614 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260528 50mg In stock Shanghai Inquiry
Batchno.20250601 5g In stock Shanghai Inquiry
  • Product code: SSC-080266
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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: 5g
  • 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 179942-55-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

179942-55-3 / [4-(2H-tetrazol-5-yl)phenyl]boronic acid

Standard CAS: 179942-55-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
179942-55-3
Multi CAS
No
Molecular Formula
C7H7BN4O2
Molecular Weight
189.970000
Exact Mass
190.066206
SMILES
B(C1=CC=C(C=C1)C2=NNN=N2)(O)O
InChI
InChI=1S/C7H7BN4O2/c13-8(14)6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4,13-14H,(H,9,10,11,12)
InChIKey
DXUPJOQUAAVAGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
49.44
TPSA
94.92

LogP / Solubility

WLOGP
-1.45
MLOGP
-1.28
XLogP3
-1.45
Consensus LogP
-1.39
Log S (ESOL)
-0.55
Class (ESOL)
Very soluble
Log S (Ali)
-0.07
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.07
Class (SILICOS-IT)
Highly 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)
-4.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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