CAS RN: 1228312-05-7
9-anthrylmethyl N,N-diethylcarbamate
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.20260331 | 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1228312-05-7
- Purity/Analytical Methods: >99.0%
1228312-05-7 / anthracen-9-ylmethyl N,N-diethylcarbamate
Basic Information
CAS
1228312-05-7
Multi CAS
No
Molecular Formula
C20H21NO2
Molecular Weight
307.400000
Exact Mass
307.157229
SMILES
CCN(CC)C(=O)OCC1=C2C=CC=CC2=CC3=CC=CC=C31
InChI
InChI=1S/C20H21NO2/c1-3-21(4-2)20(22)23-14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-13H,3-4,14H2,1-2H3
InChIKey
ZWDNVDDEDBXBMD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
94.56
TPSA
29.54
LogP / Solubility
WLOGP
4.97
MLOGP
4.39
XLogP3
4.9
Consensus LogP
4.75
Log S (ESOL)
-5.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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