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CAS 1138450-30-2 1-Methyl-3-trifluoromethylpyrazole-4-boronic acid molecular structure lightbox
CAS RN: 1138450-30-2

1-Methyl-3-trifluoromethylpyrazole-4-boronic acid

  • Product code: SSC-013838
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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: 0.25g, 1g, 5g, 10g
  • 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 1138450-30-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Hong Kong Inquiry

1138450-30-2 / [1-methyl-3-(trifluoromethyl)pyrazol-4-yl]boronic acid

1-Methyl-3-(trifluoromethyl)pyrazole-5-boronic Acid | RefChem:434200 | 689-739-3

Standard CAS: 1138450-30-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1138450-30-2
Multi CAS
Yes
Molecular Formula
C5H6BF3N2O2
Molecular Weight
193.920000
Exact Mass
194.047442
SMILES
B(C1=CN(N=C1C(F)(F)F)C)(O)O
InChI
InChI=1S/C5H6BF3N2O2/c1-11-2-3(6(12)13)4(10-11)5(7,8)9/h2,12-13H,1H3
InChIKey
CVTMJOHFLLGAIA-UHFFFAOYSA-N
Synonyms
1-Methyl-3-(trifluoromethyl)pyrazole-5-boronic Acid RefChem:434200 689-739-3 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid (1-Methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
38.04
TPSA
58.28

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.78
XLogP3
-0.88
Consensus LogP
-0.85
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.51
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.31
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53

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 (50%): 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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