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CAS 339531-55-4 2-(2-Propyn-1-yloxy)acetic acid tert-butyl ester molecular structure lightbox
CAS RN: 339531-55-4

2-(2-Propyn-1-yloxy)acetic acid tert-butyl ester

  • Product code: SSC-140165
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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: ＞97%
  • 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 339531-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

339531-55-4 / tert-butyl 2-prop-2-ynoxyacetate

Standard CAS: 339531-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
339531-55-4
Multi CAS
Yes
Molecular Formula
C9H14O3
Molecular Weight
170.210000
Exact Mass
170.094294
InChI
InChI=1S/C9H14O3/c1-5-6-11-7-8(10)12-9(2,3)4/h1H,6-7H2,2-4H3
InChIKey
SUOOPKUCCQIHHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
45.5
TPSA
35.53

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.1
Consensus LogP
0.98
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.66
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
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)
-3.06

Drug-likeness / Medicinal Chemistry

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

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