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CAS 5204-64-8 3-PENTENOIC ACID molecular structure lightbox
CAS RN: 5204-64-8

3-PENTENOIC ACID

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250804 5ml In stock Shanghai Inquiry
  • Product code: starshine_CAS5204-64-8
  • Purity/Analytical Methods: >99.0%
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5204-64-8 / pent-3-enoic acid

Standard CAS: 5204-64-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5204-64-8
Multi CAS
Yes
Molecular Formula
C5H8O2
Molecular Weight
100.120000
Exact Mass
100.052429
InChI
InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)/b3-2+
InChIKey
UIUWNILCHFBLEQ-NSCUHMNNSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
27.07
TPSA
37.3

LogP / Solubility

WLOGP
1.04
MLOGP
0.9
XLogP3
0.8
Consensus LogP
0.91
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-2.59

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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