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CAS 1072952-21-6 2-ISOPROPOXY-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID molecular structure lightbox
CAS RN: 1072952-21-6

2-ISOPROPOXY-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

  • Product code: SSC-008820
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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: ＞97%
  • 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 1072952-21-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1072952-21-6 / [2-propan-2-yloxy-4-(trifluoromethyl)phenyl]boronic acid

2-ISOPROPOXY-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID | (2-Isopropoxy-4-(trifluoromethyl)phenyl)boronic acid | 2-ISOPROPOXY-4-TRIFLUOROMETHYLPHENYLBORONIC ACID

Standard CAS: 1072952-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-21-6
Multi CAS
No
Molecular Formula
C10H12BF3O3
Molecular Weight
248.010000
Exact Mass
248.083159
SMILES
B(C1=C(C=C(C=C1)C(F)(F)F)OC(C)C)(O)O
InChI
InChI=1S/C10H12BF3O3/c1-6(2)17-9-5-7(10(12,13)14)3-4-8(9)11(15)16/h3-6,15-16H,1-2H3
InChIKey
IGJULKZGKYXWAR-UHFFFAOYSA-N
Synonyms
2-ISOPROPOXY-4-(TRIFLUOROMETHYL)PHENYLBORONIC ACID (2-Isopropoxy-4-(trifluoromethyl)phenyl)boronic acid 2-ISOPROPOXY-4-TRIFLUOROMETHYLPHENYLBORONIC ACID MFCD04972374 [2-propan-2-yloxy-4-(trifluoromethyl)phenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.03
TPSA
49.69

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately 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)
-3.4

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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