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CAS 21565-82-2 4-Pentynoic acid, methyl ester molecular structure lightbox
CAS RN: 21565-82-2

4-Pentynoic acid, methyl ester

  • Product code: SSC-103361
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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, 5g, 10g, 25g
  • 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 21565-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry
25g ≥97% 0 Out of Stock Shenzhen Inquiry

21565-82-2 / methyl pent-4-ynoate

Standard CAS: 21565-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21565-82-2
Multi CAS
No
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
SMILES
COC(=O)CCC#C
InChI
InChI=1S/C6H8O2/c1-3-4-5-6(7)8-2/h1H,4-5H2,2H3
InChIKey
WCSNOLUUFIWIHY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
30.08
TPSA
26.3

LogP / Solubility

WLOGP
0.57
MLOGP
0.49
XLogP3
0.6
Consensus LogP
0.55
Log S (ESOL)
-0.76
Class (ESOL)
Very soluble
Log S (Ali)
-0.89
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
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

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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