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CAS 598-25-4 3-Methyl-1,2-butadiene molecular structure lightbox
CAS RN: 598-25-4

3-Methyl-1,2-butadiene

  • Product code: SSC-168353
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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: 1ml
  • 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 598-25-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1ml ≥95% 0 Out of Stock Beijing Inquiry

598-25-4 / 3-methylbuta-1,2-diene

Standard CAS: 598-25-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
598-25-4
Multi CAS
No
Molecular Formula
C5H8
Molecular Weight
68.120000
Exact Mass
68.062600
InChI
InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3
InChIKey
PAKGDPSCXSUALC-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless or pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.4
Molar refractivity
24
TPSA
0.0000

LogP / Solubility

WLOGP
1.74
MLOGP
1.51
XLogP3
1.7
Consensus LogP
1.65
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.37
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.54
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

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