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CAS 1150114-51-4 (3,5-DIFLUORO-2-HYDROXY-PHENYL)BORONIC ACID molecular structure lightbox
CAS RN: 1150114-51-4

(3,5-DIFLUORO-2-HYDROXY-PHENYL)BORONIC ACID

  • Product code: SSC-014713
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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 1150114-51-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1150114-51-4 / (3,5-difluoro-2-hydroxyphenyl)boronic acid

(3,5-difluoro-2-hydroxyphenyl)boronic acid | 3,5-Difluoro-2-hydroxyphenylboronic acid | MFCD03095356

Standard CAS: 1150114-51-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150114-51-4
Multi CAS
No
Molecular Formula
C6H5BF2O3
Molecular Weight
173.910000
Exact Mass
174.029981
SMILES
B(C1=CC(=CC(=C1O)F)F)(O)O
InChI
InChI=1S/C6H5BF2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10-12H
InChIKey
DMZXNOGEVAESIC-UHFFFAOYSA-N
Synonyms
(3,5-difluoro-2-hydroxyphenyl)boronic acid 3,5-Difluoro-2-hydroxyphenylboronic acid MFCD03095356 Boronic acid, B-(3,5-difluoro-2-hydroxyphenyl)- (3,5-difluoro-2-hydroxy-phenyl)boronic Acid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
37.85
TPSA
60.69

LogP / Solubility

WLOGP
-0.65
MLOGP
-0.57
XLogP3
-0.65
Consensus LogP
-0.62
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.52
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.37
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)
-4.24

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

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