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CAS 1072946-62-3 2-METHOXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072946-62-3

2-METHOXY-3-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

  • Product code: SSC-008798
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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 1072946-62-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1072946-62-3 / [2-methoxy-3-(trifluoromethyl)phenyl]boronic acid

2-Methoxy-3-(trifluoromethyl)phenylboronic acid | (2-Methoxy-3-(trifluoromethyl)phenyl)boronic acid | [2-methoxy-3-(trifluoromethyl)phenyl]boronic acid

Standard CAS: 1072946-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-62-3
Multi CAS
No
Molecular Formula
C8H8BF3O3
Molecular Weight
219.960000
Exact Mass
220.051859
SMILES
B(C1=C(C(=CC=C1)C(F)(F)F)OC)(O)O
InChI
InChI=1S/C8H8BF3O3/c1-15-7-5(8(10,11)12)3-2-4-6(7)9(13)14/h2-4,13-14H,1H3
InChIKey
ZOMWHSHYJWYJFH-UHFFFAOYSA-N
Synonyms
2-Methoxy-3-(trifluoromethyl)phenylboronic acid (2-Methoxy-3-(trifluoromethyl)phenyl)boronic acid [2-methoxy-3-(trifluoromethyl)phenyl]boronic acid MFCD07772004 SCHEMBL1409369

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
47.82
TPSA
49.69

LogP / Solubility

WLOGP
0.39
MLOGP
0.35
XLogP3
0.39
Consensus LogP
0.38
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-3.78

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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