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CAS 874289-13-1 4-(DIMETHYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID molecular structure lightbox
CAS RN: 874289-13-1

4-(DIMETHYLCARBAMOYL)-3-FLUOROBENZENEBORONIC ACID

  • Product code: SSC-197368
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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: 5g
  • 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 874289-13-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

874289-13-1 / [4-(dimethylcarbamoyl)-3-fluorophenyl]boronic acid

Standard CAS: 874289-13-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874289-13-1
Multi CAS
Yes
Molecular Formula
BC9FH11NO3
Molecular Weight
211.000000
Exact Mass
211.081602
InChI
InChI=1S/C9H11BFNO3/c1-12(2)9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,1-2H3
InChIKey
KEZPQOGKDGNRHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
54.24
TPSA
60.77

LogP / Solubility

WLOGP
-0.79
MLOGP
-0.7
XLogP3
-0.79
Consensus LogP
-0.76
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.61
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)
-4.57

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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