![CAS 799247-52-2 Methyl [[2-chloro-5-[(1E)-1-[[(6-Methyl-2-pyridinyl)Methoxy]iMino]ethyl]phenyl]Methyl]carbaMate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/799247-52-2.gif)
CAS RN: 799247-52-2
Methyl [[2-chloro-5-[(1E)-1-[[(6-Methyl-2-pyridinyl)Methoxy]iMino]ethyl]phenyl]Methyl]carbaMate
- Product code: SSC-188928
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
799247-52-2 / methyl N-[[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenyl]methyl]carbamate
Basic Information
CAS
799247-52-2
Multi CAS
Yes
Molecular Formula
C18H20CLN3O3
Molecular Weight
361.800000
Exact Mass
361.119319
InChI
InChI=1S/C18H20ClN3O3/c1-12-5-4-6-16(21-12)11-25-22-13(2)14-7-8-17(19)15(9-14)10-20-18(23)24-3/h4-9H,10-11H2,1-3H3,(H,20,23)/b22-13+
InChIKey
CRFYLQMIDWBKRT-LPYMAVHISA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.67
TPSA
72.81
LogP / Solubility
WLOGP
3.84
MLOGP
3.4
XLogP3
3.2
Consensus LogP
3.48
Log S (ESOL)
-4.46
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble
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
Yes
Log Kp (skin permeation)
-2.2
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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