CAS RN: 53106-70-0
2-Chloro-3-oxopropanenitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250127 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS53106-70-0
- Purity/Analytical Methods: >99.0%
53106-70-0 / 2-chloro-3-oxopropanenitrile
Basic Information
CAS
53106-70-0
Multi CAS
No
Molecular Formula
C3H2CLNO
Molecular Weight
103.510000
Exact Mass
102.982491
InChI
InChI=1S/C3H2ClNO/c4-3(1-5)2-6/h2-3H
InChIKey
RJOJHKXZYVLLKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
21.32
TPSA
40.86
LogP / Solubility
WLOGP
0.32
MLOGP
0.27
XLogP3
0.3
Consensus LogP
0.3
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.64
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.72
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)
-3.13
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
2
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