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CAS 1073354-74-1 3-FLUORO-4-(N-MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1073354-74-1

3-FLUORO-4-(N-MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER

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  • Product code: starshine_CAS1073354-74-1
  • Purity/Analytical Methods: >99.0%
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1073354-74-1 / 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine

3-FLUORO-4-(N-MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER | RefChem:501727 | 695-754-6

Standard CAS: 1073354-74-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073354-74-1
Multi CAS
Yes
Molecular Formula
C17H25BFNO3
Molecular Weight
321.200000
Exact Mass
321.191152
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CN3CCOCC3)F
InChI
InChI=1S/C17H25BFNO3/c1-16(2)17(3,4)23-18(22-16)14-6-5-13(15(19)11-14)12-20-7-9-21-10-8-20/h5-6,11H,7-10,12H2,1-4H3
InChIKey
QINFDPZSZHPUSC-UHFFFAOYSA-N
Synonyms
3-FLUORO-4-(N-MORPHOLINOMETHYL)PHENYLBORONIC ACID, PINACOL ESTER RefChem:501727 695-754-6 4-(2-Fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)morpholine MFCD09027076

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
88.21
TPSA
30.93

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.96
Consensus LogP
1.89
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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)
-3.29

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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