CAS RN: 931-54-4
ISOCYANOBENZENE
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: SSC-207117
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: 0.1g, 0.25g, 5g, 1g
- Available purity: >95%
- Inventory rows with stock: 4
- 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.
931-54-4 / isocyanobenzene
Basic Information
CAS
931-54-4
Multi CAS
Yes
Molecular Formula
C7H5N
Molecular Weight
103.120000
Exact Mass
103.042199
InChI
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
InChIKey
RCIBIGQXGCBBCT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
32.7
TPSA
4.36
LogP / Solubility
WLOGP
2.24
MLOGP
1.96
XLogP3
1.6
Consensus LogP
1.93
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
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)
-1.76
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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