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CAS 1373433-26-1 “2-(3,4-Difluorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane” molecular structure lightbox
CAS RN: 1373433-26-1

“2-(3,4-Difluorobenzyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane”

  • Product code: SSC-046866
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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 1373433-26-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1373433-26-1 / 2-[(3,4-difluorophenyl)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1373433-26-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373433-26-1
Multi CAS
No
Molecular Formula
C13H17BF2O2
Molecular Weight
254.080000
Exact Mass
254.128966
SMILES
B1(OC(C(O1)(C)C)(C)C)CC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C13H17BF2O2/c1-12(2)13(3,4)18-14(17-12)8-9-5-6-10(15)11(16)7-9/h5-7H,8H2,1-4H3
InChIKey
UAERIIDRDGNRQX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
66.14
TPSA
18.46

LogP / Solubility

WLOGP
3.14
MLOGP
2.77
XLogP3
3.14
Consensus LogP
3.02
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-2.04

Drug-likeness / Medicinal Chemistry

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

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