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CAS 2095495-26-2 tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate molecular structure lightbox
CAS RN: 2095495-26-2

tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

  • Product code: SSC-099360
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2095495-26-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2095495-26-2 / tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

Standard CAS: 2095495-26-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095495-26-2
Multi CAS
No
Molecular Formula
C17H30BNO4
Molecular Weight
323.200000
Exact Mass
323.226789
SMILES
B1(OC(C(O1)(C)C)(C)C)C23CC2CCN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H30BNO4/c1-14(2,3)21-13(20)19-9-8-12-10-17(12,11-19)18-22-15(4,5)16(6,7)23-18/h12H,8-11H2,1-7H3
InChIKey
RFZJOGHCLALKCH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
89.31
TPSA
48

LogP / Solubility

WLOGP
3.48
MLOGP
3.08
XLogP3
3.48
Consensus LogP
3.35
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.22

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
3.5

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