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CAS 1352813-46-7 2,4-Difluoro-3-(hydroxymethyl)phenylboronic acid molecular structure lightbox
CAS RN: 1352813-46-7

2,4-Difluoro-3-(hydroxymethyl)phenylboronic acid

  • Product code: SSC-043385
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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 1352813-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1352813-46-7 / [2,4-difluoro-3-(hydroxymethyl)phenyl]boronic acid

Standard CAS: 1352813-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1352813-46-7
Multi CAS
No
Molecular Formula
C7H7BF2O3
Molecular Weight
187.940000
Exact Mass
188.045631
SMILES
B(C1=C(C(=C(C=C1)F)CO)F)(O)O
InChI
InChI=1S/C7H7BF2O3/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,11-13H,3H2
InChIKey
AOTLVFMQQQBEHC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.11
TPSA
60.69

LogP / Solubility

WLOGP
-0.86
MLOGP
-0.76
XLogP3
-0.86
Consensus LogP
-0.83
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.41
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)
-4.48

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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