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CAS 504-85-8 4-METHYL-3-PENTENOIC ACID molecular structure lightbox
CAS RN: 504-85-8

4-METHYL-3-PENTENOIC ACID

  • Product code: SSC-156931
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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 504-85-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

504-85-8 / 4-methylpent-3-enoic acid

Standard CAS: 504-85-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
504-85-8
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c1-5(2)3-4-6(7)8/h3H,4H2,1-2H3,(H,7,8)
InChIKey
CQJHAULYLJXJNL-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
31.68
TPSA
37.3

LogP / Solubility

WLOGP
1.43
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-1.31
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-2.4

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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