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CAS 1000540-60-2 4-(Cyanomethyl)phthalonitrile molecular structure lightbox
CAS RN: 1000540-60-2

4-(Cyanomethyl)phthalonitrile

  • Product code: SSC-000239
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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 1000540-60-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1000540-60-2 / 4-(cyanomethyl)benzene-1,2-dicarbonitrile

4-(Cyanomethyl)phthalonitrile | 1000540-60-2 | 4-(cyanomethyl)benzene-1,2-dicarbonitrile

Standard CAS: 1000540-60-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1000540-60-2
Multi CAS
No
Molecular Formula
C10H5N3
Molecular Weight
167.170000
Exact Mass
167.048347
SMILES
C1=CC(=C(C=C1CC#N)C#N)C#N
InChI
InChI=1S/C10H5N3/c11-4-3-8-1-2-9(6-12)10(5-8)7-13/h1-2,5H,3H2
InChIKey
DNTJEZLMBRPHMI-UHFFFAOYSA-N
Synonyms
4-(Cyanomethyl)phthalonitrile 1000540-60-2 4-(cyanomethyl)benzene-1,2-dicarbonitrile MFCD09923935 C10H5N3

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
45.19
TPSA
71.37

LogP / Solubility

WLOGP
1.5
MLOGP
1.31
XLogP3
1
Consensus LogP
1.27
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.01
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.11
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)
-2.68

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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