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CAS 65131-31-9 2-Aethinylcyclopropancarbonsaeure molecular structure lightbox
CAS RN: 65131-31-9

2-Aethinylcyclopropancarbonsaeure

  • Product code: SSC-174783
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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 65131-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

65131-31-9 / 2-ethynylcyclopropane-1-carboxylic acid

Standard CAS: 65131-31-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
65131-31-9
Multi CAS
Yes
Molecular Formula
C6H6O2
Molecular Weight
110.110000
Exact Mass
110.036779
InChI
InChI=1S/C6H6O2/c1-2-4-3-5(4)6(7)8/h1,4-5H,3H2,(H,7,8)
InChIKey
WAOURCILMTVHBE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
28.07
TPSA
37.3

LogP / Solubility

WLOGP
0.34
MLOGP
0.29
XLogP3
0.3
Consensus LogP
0.31
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.78
Class (SILICOS-IT)
Very 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)
-3.15

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
2.5

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