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CAS 1443442-75-8 2-Fluoro-N-(2-hydroxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide molecular structure lightbox
CAS RN: 1443442-75-8

2-Fluoro-N-(2-hydroxyethyl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

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Batchno.20250608 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1443442-75-8
  • Purity/Analytical Methods: >99.0%
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1443442-75-8 / 2-fluoro-N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 1443442-75-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1443442-75-8
Multi CAS
No
Molecular Formula
C15H21BFNO4
Molecular Weight
309.140000
Exact Mass
309.154767
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)NCCO)F
InChI
InChI=1S/C15H21BFNO4/c1-14(2)15(3,4)22-16(21-14)10-5-6-11(12(17)9-10)13(20)18-7-8-19/h5-6,9,19H,7-8H2,1-4H3,(H,18,20)
InChIKey
FMOXJVRKEBXMEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
81.54
TPSA
67.79

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
XLogP3
0.85
Consensus LogP
0.82
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-4

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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