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CAS 2316459-53-5 tert-butyl N-(1-ethynyl-3,3-difluoro-cyclobutyl)carbamate molecular structure lightbox
CAS RN: 2316459-53-5

tert-butyl N-(1-ethynyl-3,3-difluoro-cyclobutyl)carbamate

  • Product code: SSC-112712
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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: 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 2316459-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

2316459-53-5 / tert-butyl N-(1-ethynyl-3,3-difluorocyclobutyl)carbamate

Standard CAS: 2316459-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2316459-53-5
Multi CAS
No
Molecular Formula
C11H15F2NO2
Molecular Weight
231.240000
Exact Mass
231.107085
SMILES
CC(C)(C)OC(=O)NC1(CC(C1)(F)F)C#C
InChI
InChI=1S/C11H15F2NO2/c1-5-10(6-11(12,13)7-10)14-8(15)16-9(2,3)4/h1H,6-7H2,2-4H3,(H,14,15)
InChIKey
FTTSBXLFMLSXOD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.11
TPSA
38.33

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.1
Consensus LogP
2.15
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.2
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

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

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