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CAS 1867-37-4 Benzylmalononitrile molecular structure lightbox
CAS RN: 1867-37-4

Benzylmalononitrile

  • Product code: SSC-086785
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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 1867-37-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

1867-37-4 / 2-benzylpropanedinitrile

Standard CAS: 1867-37-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1867-37-4
Multi CAS
No
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
SMILES
C1=CC=C(C=C1)CC(C#N)C#N
InChI
InChI=1S/C10H8N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-5,10H,6H2
InChIKey
ODFHXXQVNHHDDG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
44.86
TPSA
47.58

LogP / Solubility

WLOGP
1.89
MLOGP
1.66
XLogP3
1.9
Consensus LogP
1.82
Log S (ESOL)
-2.24
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
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)
-2.33

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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