CAS RN: 33599-26-7
2-(4-CHLOROPHENYL)-2-MORPHOLINOACETONITRILE
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.20260619 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS33599-26-7
- Purity/Analytical Methods: >99.0%
33599-26-7 / 2-(4-chlorophenyl)-2-morpholin-4-ylacetonitrile
Basic Information
CAS
33599-26-7
Multi CAS
Yes
Molecular Formula
C12H13CLN2O
Molecular Weight
236.700000
Exact Mass
236.071641
InChI
InChI=1S/C12H13ClN2O/c13-11-3-1-10(2-4-11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
InChIKey
YBUDMLBUDBGODD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
62.2
TPSA
36.26
LogP / Solubility
WLOGP
2.24
MLOGP
1.97
XLogP3
2
Consensus LogP
2.07
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.3
Class (SILICOS-IT)
Poorly 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)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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