CAS RN: 13599-69-4
N-Methylcarbanilic acid phenyl ester
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.20250227 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shandong | Inquiry |
- Product code: starshine_CAS13599-69-4
- Purity/Analytical Methods: >99.0%
13599-69-4 / phenyl N-methyl-N-phenylcarbamate
Basic Information
CAS
13599-69-4
Multi CAS
No
Molecular Formula
C14H13NO2
Molecular Weight
227.260000
Exact Mass
227.094629
SMILES
CN(C1=CC=CC=C1)C(=O)OC2=CC=CC=C2
InChI
InChI=1S/C14H13NO2/c1-15(12-8-4-2-5-9-12)14(16)17-13-10-6-3-7-11-13/h2-11H,1H3
InChIKey
XMKAIGDUODXFEL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
67.31
TPSA
29.54
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.1
Consensus LogP
3.12
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75
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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