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CAS 1072944-17-2 2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYL BORONIC ACID molecular structure lightbox
CAS RN: 1072944-17-2

2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYL BORONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260106 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-008760
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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 1072944-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1072944-17-2 / [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid

2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID | (2-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid | [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1072944-17-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072944-17-2
Multi CAS
No
Molecular Formula
C7H6BF3O3
Molecular Weight
205.930000
Exact Mass
206.036209
SMILES
B(C1=C(C(=CC=C1)C(F)(F)F)O)(O)O
InChI
InChI=1S/C7H6BF3O3/c9-7(10,11)4-2-1-3-5(6(4)12)8(13)14/h1-3,12-14H
InChIKey
PDKFKKGOOLKAGR-UHFFFAOYSA-N
Synonyms
2-HYDROXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID (2-Hydroxy-3-(trifluoromethyl)phenyl)boronic acid [2-hydroxy-3-(trifluoromethyl)phenyl]boronic acid MFCD08689548 SCHEMBL187809

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.93
TPSA
60.69

LogP / Solubility

WLOGP
0.09
MLOGP
0.08
XLogP3
0.09
Consensus LogP
0.09
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.91

Drug-likeness / Medicinal Chemistry

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

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