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CAS 874219-21-3 4-FLUORO-3-(ISOPROPYLCARBAMOYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 874219-21-3

4-FLUORO-3-(ISOPROPYLCARBAMOYL)BENZENEBORONIC ACID

  • Product code: SSC-197337
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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 874219-21-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

874219-21-3 / [4-fluoro-3-(propan-2-ylcarbamoyl)phenyl]boronic acid

Standard CAS: 874219-21-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874219-21-3
Multi CAS
Yes
Molecular Formula
BC10FH13NO3
Molecular Weight
225.030000
Exact Mass
225.097252
InChI
InChI=1S/C10H13BFNO3/c1-6(2)13-10(14)8-5-7(11(15)16)3-4-9(8)12/h3-6,15-16H,1-2H3,(H,13,14)
InChIKey
KPQHVEASBVESSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.83
TPSA
69.56

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.31
XLogP3
-0.36
Consensus LogP
-0.34
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
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)
-4.35

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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