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CAS 1008139-25-0 ISOXAZOL-4-YLBORONIC ACID molecular structure lightbox
CAS RN: 1008139-25-0

ISOXAZOL-4-YLBORONIC ACID

  • Product code: SSC-001549
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.25g, 5g, 10g, 25g, 100g
  • Available purity: >98%
  • Inventory rows with stock: 6
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1008139-25-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Shenzhen Inquiry
0.25g >98% 3 In Stock Hong Kong Inquiry
5g >98% 2 In Stock Shanghai Inquiry
10g >98% 2 In Stock Hong Kong Inquiry
25g >98% 2 In Stock Shanghai Inquiry
100g >98% 1 In Stock Beijing Inquiry

1008139-25-0 / 1,2-oxazol-4-ylboronic acid

Isoxazole-4-boronic acid | RefChem:792453 | 696-473-1

Standard CAS: 1008139-25-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1008139-25-0
Multi CAS
No
Molecular Formula
C3H4BNO3
Molecular Weight
112.880000
Exact Mass
113.028423
SMILES
B(C1=CON=C1)(O)O
InChI
InChI=1S/C3H4BNO3/c6-4(7)3-1-5-8-2-3/h1-2,6-7H
InChIKey
HANPIZQMFCWPKY-UHFFFAOYSA-N
Synonyms
Isoxazole-4-boronic acid RefChem:792453 696-473-1 Isoxazol-4-ylboronic acid 1,2-oxazol-4-ylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
26.33
TPSA
66.49

LogP / Solubility

WLOGP
-1.65
MLOGP
-1.46
XLogP3
-1.65
Consensus LogP
-1.59
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
0.7
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.85
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)
-4.58

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
H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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