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CAS 3695-98-5 1,1,3,3-PROPANETETRACARBONITRILE molecular structure lightbox
CAS RN: 3695-98-5

1,1,3,3-PROPANETETRACARBONITRILE

  • Product code: SSC-144241
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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 3695-98-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

3695-98-5 / propane-1,1,3,3-tetracarbonitrile

Standard CAS: 3695-98-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3695-98-5
Multi CAS
No
Molecular Formula
C7H4N4
Molecular Weight
144.130000
Exact Mass
144.043596
InChI
InChI=1S/C7H4N4/c8-2-6(3-9)1-7(4-10)5-11/h6-7H,1H2
InChIKey
QHNAZGXMVZNHLI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
34.05
TPSA
95.16

LogP / Solubility

WLOGP
0.7
MLOGP
0.61
XLogP3
-0.1
Consensus LogP
0.4
Log S (ESOL)
-1.04
Class (ESOL)
Soluble
Log S (Ali)
-1.25
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
Class (SILICOS-IT)
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)
-3.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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