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CAS 957120-63-7 3-Borono-5-bromo-2-fluorobenzoic acid molecular structure lightbox
CAS RN: 957120-63-7

3-Borono-5-bromo-2-fluorobenzoic acid

  • Product code: SSC-211338
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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 957120-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

957120-63-7 / 3-borono-5-bromo-2-fluorobenzoic acid

Standard CAS: 957120-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
957120-63-7
Multi CAS
No
Molecular Formula
B2C7H5O4Rf
Molecular Weight
262.830000
Exact Mass
261.944830
InChI
InChI=1S/C7H5BBrFO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2,13-14H,(H,11,12)
InChIKey
RFODFEHCGMALLT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
50.88
TPSA
77.76

LogP / Solubility

WLOGP
-0.03
MLOGP
-0.02
XLogP3
-0.03
Consensus LogP
-0.03
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.69
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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
Yes
Synthetic Accessibility
1.5

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