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CAS 874290-59-2 CarbaMic acid, (4-borono-3-fluorophenyl)-, C-(phenylMethyl) ester (9CI) molecular structure lightbox
CAS RN: 874290-59-2

CarbaMic acid, (4-borono-3-fluorophenyl)-, C-(phenylMethyl) ester (9CI)

  • Product code: SSC-197382
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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 874290-59-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

874290-59-2 / [2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid

Standard CAS: 874290-59-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
874290-59-2
Multi CAS
Yes
Molecular Formula
BC14FH13NO4
Molecular Weight
289.070000
Exact Mass
289.092166
InChI
InChI=1S/C14H13BFNO4/c16-13-8-11(6-7-12(13)15(19)20)17-14(18)21-9-10-4-2-1-3-5-10/h1-8,19-20H,9H2,(H,17,18)
InChIKey
MPXQYNYBUZHTMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
76.48
TPSA
78.79

LogP / Solubility

WLOGP
1.25
MLOGP
1.11
XLogP3
1.25
Consensus LogP
1.2
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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