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CAS 4039-82-1 BENZYL PROPARGYL ETHER molecular structure lightbox
CAS RN: 4039-82-1

BENZYL PROPARGYL ETHER

  • Product code: SSC-148550
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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, 10g, 25g, 100g
  • 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 4039-82-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry
100g ≥95% 0 Out of Stock Beijing Inquiry

4039-82-1 / prop-2-ynoxymethylbenzene

Standard CAS: 4039-82-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
4039-82-1
Multi CAS
No
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
InChI
InChI=1S/C10H10O/c1-2-8-11-9-10-6-4-3-5-7-10/h1,3-7H,8-9H2
InChIKey
PAQVEXAFKDWGOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
44.93
TPSA
9.23

LogP / Solubility

WLOGP
1.84
MLOGP
1.61
XLogP3
2
Consensus LogP
1.82
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-2.31

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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