CAS RN: 1250512-48-1
4-(2-Chloro-phenyl)-tetrahydro-pyran-4-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260102 | 100mg / 250mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1250512-48-1
- Purity/Analytical Methods: >99.0%
1250512-48-1 / 4-(2-chlorophenyl)oxane-4-carbonitrile
Basic Information
CAS
1250512-48-1
Multi CAS
No
Molecular Formula
C12H12ClNO
Molecular Weight
221.680000
Exact Mass
221.060742
SMILES
C1COCCC1(C#N)C2=CC=CC=C2Cl
InChI
InChI=1S/C12H12ClNO/c13-11-4-2-1-3-10(11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2
InChIKey
ROBMUWIDOPRAHG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
58.8
TPSA
33.02
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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