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CAS 2095495-19-3 tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate molecular structure lightbox
CAS RN: 2095495-19-3

tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: SSC-099359
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2095495-19-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

2095495-19-3 / tert-butyl 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Standard CAS: 2095495-19-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2095495-19-3
Multi CAS
No
Molecular Formula
C16H28BNO4
Molecular Weight
309.200000
Exact Mass
309.211139
SMILES
B1(OC(C(O1)(C)C)(C)C)C23CC2CN(C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H28BNO4/c1-13(2,3)20-12(19)18-9-11-8-16(11,10-18)17-21-14(4,5)15(6,7)22-17/h11H,8-10H2,1-7H3
InChIKey
XJMLPJYQVGTEDM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.94
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
84.69
TPSA
48

LogP / Solubility

WLOGP
3.09
MLOGP
2.73
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
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)
-2.41

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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