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CAS 223461-83-4 Methyl 5-(3-((Tert-Butoxycarbonyl)Amino)Prop-1-Yn-1-Yl)Furan-2-Carboxylate molecular structure lightbox
CAS RN: 223461-83-4

Methyl 5-(3-((Tert-Butoxycarbonyl)Amino)Prop-1-Yn-1-Yl)Furan-2-Carboxylate

  • Product code: SSC-108956
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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 223461-83-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

223461-83-4 / methyl 5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]furan-2-carboxylate

Standard CAS: 223461-83-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223461-83-4
Multi CAS
No
Molecular Formula
C14H17NO5
Molecular Weight
279.290000
Exact Mass
279.110673
SMILES
CC(C)(C)OC(=O)NCC#CC1=CC=C(O1)C(=O)OC
InChI
InChI=1S/C14H17NO5/c1-14(2,3)20-13(17)15-9-5-6-10-7-8-11(19-10)12(16)18-4/h7-8H,9H2,1-4H3,(H,15,17)
InChIKey
FDSOSIXZTNVTQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.16
TPSA
77.77

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.92
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.25
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-3.04

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
1.5

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