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: 5g, 10g, 25g, 100g
- Available purity: >98%
- 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.
5500-21-0 / cyclopropanecarbonitrile
Basic Information
CAS
5500-21-0
Multi CAS
Yes
Molecular Formula
C4H5N
Molecular Weight
67.090000
Exact Mass
67.042199
InChI
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
InChIKey
AUQDITHEDVOTCU-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
0.75
H-bond acceptors
1
Molar refractivity
18.34
TPSA
23.79
LogP / Solubility
WLOGP
0.92
MLOGP
0.79
XLogP3
0.3
Consensus LogP
0.67
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-0.77
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.86
Class (SILICOS-IT)
Very 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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1
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Pivalonitrile
- CAS RN: 630-18-2
- Product Code: ICTP0463
- Purity/Analytical method: >98.0%(GC)
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