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CAS 1415960-56-3 (4-((TERT-BUTOXYCARBONYL)AMINO)-2-FLUOROPHENYL)BORONIC ACID molecular structure lightbox
CAS RN: 1415960-56-3

(4-((TERT-BUTOXYCARBONYL)AMINO)-2-FLUOROPHENYL)BORONIC ACID

  • Product code: SSC-051966
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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 1415960-56-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1415960-56-3 / [2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid

Standard CAS: 1415960-56-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415960-56-3
Multi CAS
No
Molecular Formula
C11H15BFNO4
Molecular Weight
255.050000
Exact Mass
255.107816
SMILES
B(C1=C(C=C(C=C1)NC(=O)OC(C)(C)C)F)(O)O
InChI
InChI=1S/C11H15BFNO4/c1-11(2,3)18-10(15)14-7-4-5-8(12(16)17)9(13)6-7/h4-6,16-17H,1-3H3,(H,14,15)
InChIKey
DAISURXDKVZMGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
66.08
TPSA
78.79

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
XLogP3
0.85
Consensus LogP
0.82
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately 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)
-3.67

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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