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CAS 1807503-80-5 Propargyl-PEG2-t-butyl ester molecular structure lightbox
CAS RN: 1807503-80-5

Propargyl-PEG2-t-butyl ester

  • Product code: SSC-081953
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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 1807503-80-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1807503-80-5 / tert-butyl 3-(2-prop-2-ynoxyethoxy)propanoate

Standard CAS: 1807503-80-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1807503-80-5
Multi CAS
No
Molecular Formula
C12H20O4
Molecular Weight
228.280000
Exact Mass
228.136159
SMILES
CC(C)(C)OC(=O)CCOCCOCC#C
InChI
InChI=1S/C12H20O4/c1-5-7-14-9-10-15-8-6-11(13)16-12(2,3)4/h1H,6-10H2,2-4H3
InChIKey
DPARWKDJMUCBKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.75
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
60.93
TPSA
44.76

LogP / Solubility

WLOGP
1.38
MLOGP
1.22
XLogP3
0.9
Consensus LogP
1.17
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
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)
-3.13

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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