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CAS 80822-82-8 Butanedinitrile, 2,3-dimethyl-2,3-bis(2-methylpropyl)- molecular structure lightbox
CAS RN: 80822-82-8

Butanedinitrile, 2,3-dimethyl-2,3-bis(2-methylpropyl)-

  • Product code: SSC-189471
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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: ＞97%
  • 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 80822-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

80822-82-8 / 2,3-dimethyl-2,3-bis(2-methylpropyl)butanedinitrile

Standard CAS: 80822-82-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80822-82-8
Multi CAS
Yes
Molecular Formula
C14H24N2
Molecular Weight
220.350000
Exact Mass
220.193949
InChI
InChI=1S/C14H24N2/c1-11(2)7-13(5,9-15)14(6,10-16)8-12(3)4/h11-12H,7-8H2,1-6H3
InChIKey
ZSQZMKLXZYSHCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
66.35
TPSA
47.58

LogP / Solubility

WLOGP
4.14
MLOGP
3.64
XLogP3
3.8
Consensus LogP
3.86
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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