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CAS 1012084-55-7 5-Methylisoxazol-4-ylboronic acid molecular structure lightbox
CAS RN: 1012084-55-7

5-Methylisoxazol-4-ylboronic acid

  • Product code: SSC-002054
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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: ≥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 1012084-55-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1012084-55-7 / (5-methyl-1,2-oxazol-4-yl)boronic acid

(5-Methylisoxazol-4-yl)boronic acid | (5-methyl-1,2-oxazol-4-yl)boronic acid | 5-methylisoxazol-4-ylboronic acid

Standard CAS: 1012084-55-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1012084-55-7
Multi CAS
No
Molecular Formula
C4H6BNO3
Molecular Weight
126.910000
Exact Mass
127.044073
SMILES
B(C1=C(ON=C1)C)(O)O
InChI
InChI=1S/C4H6BNO3/c1-3-4(5(7)8)2-6-9-3/h2,7-8H,1H3
InChIKey
RSQFTSAYEJOSPO-UHFFFAOYSA-N
Synonyms
(5-Methylisoxazol-4-yl)boronic acid (5-methyl-1,2-oxazol-4-yl)boronic acid 5-methylisoxazol-4-ylboronic acid SCHEMBL314585 (5-Methylisoxazol-4-yl)boronicacid

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
31.07
TPSA
66.49

LogP / Solubility

WLOGP
-1.34
MLOGP
-1.19
XLogP3
-1.34
Consensus LogP
-1.29
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
0.36
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.5
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)
-4.44

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 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, 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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