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CAS 1850305-79-1 tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylcarbamate molecular structure lightbox
CAS RN: 1850305-79-1

tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethylcarbamate

  • Product code: SSC-085585
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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: 5g
  • 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 1850305-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1850305-79-1 / tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]carbamate

Standard CAS: 1850305-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1850305-79-1
Multi CAS
No
Molecular Formula
C13H26BNO4
Molecular Weight
271.160000
Exact Mass
271.195489
SMILES
B1(OC(C(O1)(C)C)(C)C)CCNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H26BNO4/c1-11(2,3)17-10(16)15-9-8-14-18-12(4,5)13(6,7)19-14/h8-9H2,1-7H3,(H,15,16)
InChIKey
KXXYKDWLOOTXGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.92
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.13
TPSA
56.79

LogP / Solubility

WLOGP
2.6
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.94
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)
-2.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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