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CAS 42867-40-3 PIVALOYL CYANIDE molecular structure lightbox
CAS RN: 42867-40-3

PIVALOYL CYANIDE

  • Product code: SSC-151150
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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 42867-40-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

42867-40-3 / 2,2-dimethylpropanoyl cyanide

Standard CAS: 42867-40-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
42867-40-3
Multi CAS
Yes
Molecular Formula
C6H9NO
Molecular Weight
111.140000
Exact Mass
111.068414
InChI
InChI=1S/C6H9NO/c1-6(2,3)5(8)4-7/h1-3H3
InChIKey
NPBLQPWAISGYEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
30.07
TPSA
40.86

LogP / Solubility

WLOGP
1.13
MLOGP
0.98
XLogP3
1.3
Consensus LogP
1.14
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.32
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)
-2.6

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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