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CAS 1185265-61-5 1-[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one molecular structure lightbox
CAS RN: 1185265-61-5

1-[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

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Batchno.20251129 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1185265-61-5
  • Purity/Analytical Methods: >99.0%
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1185265-61-5 / 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one

1-[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one | 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one | 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one

Standard CAS: 1185265-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185265-61-5
Multi CAS
No
Molecular Formula
C16H22BNO3
Molecular Weight
287.200000
Exact Mass
287.169274
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)N3CCCC3=O
InChI
InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)12-7-5-8-13(11-12)18-10-6-9-14(18)19/h5,7-8,11H,6,9-10H2,1-4H3
InChIKey
UFJIPDFDUJOTRK-UHFFFAOYSA-N
Synonyms
1-[3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one 1-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyrrolidin-2-one MFCD22573165 SCHEMBL1636075

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
83.75
TPSA
38.77

LogP / Solubility

WLOGP
2.11
MLOGP
1.87
XLogP3
2.11
Consensus LogP
2.03
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.97

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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