CAS RN: 892501-94-9
4-(4-Isocyanatophenoxy)tetrahydropyran
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.20260623 | 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS892501-94-9
- Purity/Analytical Methods: >99.0%
892501-94-9 / 4-(4-isocyanatophenoxy)oxane
Basic Information
CAS
892501-94-9
Multi CAS
No
Molecular Formula
C12H13NO3
Molecular Weight
219.240000
Exact Mass
219.089543
InChI
InChI=1S/C12H13NO3/c14-9-13-10-1-3-11(4-2-10)16-12-5-7-15-8-6-12/h1-4,12H,5-8H2
InChIKey
ZGNHUEWFJQLPDN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
58.69
TPSA
47.89
LogP / Solubility
WLOGP
2.21
MLOGP
1.95
XLogP3
3.1
Consensus LogP
2.42
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.28
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)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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