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CAS 874289-48-2 2-FLUORO-5-(PROPYLCARBAMOYL)BENZENEBORONIC ACID molecular structure lightbox
CAS RN: 874289-48-2

2-FLUORO-5-(PROPYLCARBAMOYL)BENZENEBORONIC ACID

  • Product code: SSC-197378
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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 874289-48-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

874289-48-2 / [2-fluoro-5-(propylcarbamoyl)phenyl]boronic acid

Standard CAS: 874289-48-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874289-48-2
Multi CAS
Yes
Molecular Formula
BC10FH13NO3
Molecular Weight
225.030000
Exact Mass
225.097252
InChI
InChI=1S/C10H13BFNO3/c1-2-5-13-10(14)7-3-4-9(12)8(6-7)11(15)16/h3-4,6,15-16H,2,5H2,1H3,(H,13,14)
InChIKey
UTFWGDUSGXDUNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
58.85
TPSA
69.56

LogP / Solubility

WLOGP
-0.35
MLOGP
-0.31
XLogP3
-0.35
Consensus LogP
-0.34
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.31
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)
-4.34

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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