CAS RN: 1312005-62-1
YF-2
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.20260609 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1312005-62-1
- Purity/Analytical Methods: >99.0%
1312005-62-1 / N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[2-(dimethylamino)ethoxy]-6-ethoxybenzamide;hydrochloride
Basic Information
CAS
1312005-62-1
Multi CAS
No
Molecular Formula
C20H23Cl2F3N2O3
Molecular Weight
467.300000
Exact Mass
466.103783
SMILES
CCOC1=C(C(=CC=C1)OCCN(C)C)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F.Cl
InChI
InChI=1S/C20H22ClF3N2O3.ClH/c1-4-28-16-6-5-7-17(29-11-10-26(2)3)18(16)19(27)25-13-8-9-15(21)14(12-13)20(22,23)24;/h5-9,12H,4,10-11H2,1-3H3,(H,25,27);1H
InChIKey
TZHNKFGAPXMLJS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
113.32
TPSA
50.8
LogP / Solubility
WLOGP
5.37
MLOGP
4.76
XLogP3
5.37
Consensus LogP
5.17
Log S (ESOL)
-5.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
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
Yes
Log Kp (skin permeation)
-1.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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