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CAS 503-64-0 isocrotonic acid molecular structure lightbox
CAS RN: 503-64-0

isocrotonic acid

  • Product code: SSC-156751
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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: 0.25g
  • 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 503-64-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

503-64-0 / but-2-enoic acid

Standard CAS: 503-64-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
503-64-0
Multi CAS
Yes
Molecular Formula
C4H6O2
Molecular Weight
86.090000
Exact Mass
86.036779
InChI
InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)
InChIKey
LDHQCZJRKDOVOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.45
TPSA
37.3

LogP / Solubility

WLOGP
0.65
MLOGP
0.56
XLogP3
0.7
Consensus LogP
0.64
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.88
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)
-2.79

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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