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CAS 5687-78-5 3-cyclopropylprop-2-enoic acid molecular structure lightbox
CAS RN: 5687-78-5

3-cyclopropylprop-2-enoic acid

  • Product code: SSC-164902
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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 5687-78-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

5687-78-5 / 3-cyclopropylprop-2-enoic acid

Standard CAS: 5687-78-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5687-78-5
Multi CAS
Yes
Molecular Formula
C6H8O2
Molecular Weight
112.130000
Exact Mass
112.052429
InChI
InChI=1S/C6H8O2/c7-6(8)4-3-5-1-2-5/h3-5H,1-2H2,(H,7,8)
InChIKey
OTZXZTJDUFZCNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
29.5
TPSA
37.3

LogP / Solubility

WLOGP
1.04
MLOGP
0.9
XLogP3
1.2
Consensus LogP
1.05
Log S (ESOL)
-1.06
Class (ESOL)
Soluble
Log S (Ali)
-1.23
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
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)
-2.67

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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