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CAS 1638329-59-5 3-(Acetamido)-4-fluorophenylboronic acid pinacol ester molecular structure lightbox
CAS RN: 1638329-59-5

3-(Acetamido)-4-fluorophenylboronic acid pinacol ester

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250720 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1638329-59-5
  • Purity/Analytical Methods: >99.0%
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1638329-59-5 / N-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

Standard CAS: 1638329-59-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1638329-59-5
Multi CAS
No
Molecular Formula
C14H19BFNO3
Molecular Weight
279.120000
Exact Mass
279.144202
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)F)NC(=O)C
InChI
InChI=1S/C14H19BFNO3/c1-9(18)17-12-8-10(6-7-11(12)16)15-19-13(2,3)14(4,5)20-15/h6-8H,1-5H3,(H,17,18)
InChIKey
NQBSWVPYGMHGOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
76.42
TPSA
47.56

LogP / Solubility

WLOGP
2.08
MLOGP
1.84
XLogP3
2.08
Consensus LogP
2
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
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)
-2.94

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
1.5

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