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CAS 4403-61-6 2-Methyl-2-butenenitrile molecular structure lightbox
CAS RN: 4403-61-6

2-Methyl-2-butenenitrile

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250801 5ml / 25ml / 100ml Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-152095
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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: 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 4403-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

4403-61-6 / 2-methylbut-2-enenitrile

Standard CAS: 4403-61-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
4403-61-6
Multi CAS
Yes
Molecular Formula
C5H7N
Molecular Weight
81.120000
Exact Mass
81.057849
InChI
InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3
InChIKey
IHXNSHZBFXGOJM-UHFFFAOYSA-N

Physical Properties

Density
0.817 at 65.3 °F (NTP, 1992) - Less dense than water; will float
Physical Description
2-methyl-2-butenenitrile is a clear amber liquid. (NTP, 1992)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.4
H-bond acceptors
1
Molar refractivity
25.04
TPSA
23.79

LogP / Solubility

WLOGP
1.48
MLOGP
1.28
XLogP3
1.2
Consensus LogP
1.32
Log S (ESOL)
-1.27
Class (ESOL)
Soluble
Log S (Ali)
-1.29
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)
-2.17

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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