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CAS 2376764-47-3 tert-butyl 3-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 2376764-47-3

tert-butyl 3-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)piperidine-1-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250205 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Chongqing Inquiry
  • Product code: starshine_CAS2376764-47-3
  • Purity/Analytical Methods: >99.0%
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2376764-47-3 / tert-butyl (3E)-3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]piperidine-1-carboxylate

Standard CAS: 2376764-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2376764-47-3
Multi CAS
No
Molecular Formula
C17H30BNO4
Molecular Weight
323.200000
Exact Mass
323.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)/C=C/2\CCCN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-10-8-9-13(12-19)11-18-22-16(4,5)17(6,7)23-18/h11H,8-10,12H2,1-7H3/b13-11+
InChIKey
GPYSHFDGCMCHHW-ACCUITESSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
91.21
TPSA
48

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3.58
Consensus LogP
3.44
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.85
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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