CAS RN: 2700-22-3
Benzalmalononitrile
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
- Product code: SSC-125526
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 5g, 25g, 100g, 10g
- Available purity: >98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2700-22-3 / 2-benzylidenepropanedinitrile
Basic Information
CAS
2700-22-3
Multi CAS
No
Molecular Formula
C10H6N2
Molecular Weight
154.170000
Exact Mass
154.053098
SMILES
C1=CC=C(C=C1)C=C(C#N)C#N
InChI
InChI=1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H
InChIKey
WAVNYPVYNSIHNC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.65
TPSA
47.58
LogP / Solubility
WLOGP
2.12
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.54
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
