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CAS 410547-37-4 Propanedinitrile, 2-(3,3-diMethoxy-1-Methylpropylidene)- molecular structure lightbox
CAS RN: 410547-37-4

Propanedinitrile, 2-(3,3-diMethoxy-1-Methylpropylidene)-

  • Product code: SSC-149477
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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 410547-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

410547-37-4 / 2-(4,4-dimethoxybutan-2-ylidene)propanedinitrile

Standard CAS: 410547-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
410547-37-4
Multi CAS
No
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
InChI
InChI=1S/C9H12N2O2/c1-7(8(5-10)6-11)4-9(12-2)13-3/h9H,4H2,1-3H3
InChIKey
CTYBHSRNBNLRSA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.56
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
46.35
TPSA
66.04

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.1
Consensus LogP
1.22
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.44
Class (SILICOS-IT)
Moderately 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)
-2.85

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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