![CAS 1226896-38-3 (R,R)-2-Iodo-1,3-bis[1-(mesitylcarbamoyl)ethoxy]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/i0807-jpgcontextbwfzdgvyfhjvb3r8mza0njj8aw1hz2uvanblz3xozmuvadc2lzg5mzexmjaxmtk4mzgvsta4mdcuanbnfdqzmjfhmtiwowyynwfkyjywzgzjmjfmndkzmzc0mtm5mwe3zdqxztvmndmxmtnjnjk4ndiwnda5mgy5ngqxmzq.jpeg)
CAS RN: 1226896-38-3
(R,R)-2-Iodo-1,3-bis[1-(mesitylcarbamoyl)ethoxy]benzene
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.20250309 | 200mg | In stock | Shanghai | Inquiry |
- Product code: ICTI0807
- Purity/Analytical Methods: >98.0%(HPLC)
1226896-38-3 / (2R)-2-[2-iodo-3-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]oxyphenoxy]-N-(2,4,6-trimethylphenyl)propanamide
Basic Information
CAS
1226896-38-3
Multi CAS
No
Molecular Formula
C30H35IN2O4
Molecular Weight
614.500000
Exact Mass
614.164160
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)[C@@H](C)OC2=C(C(=CC=C2)O[C@H](C)C(=O)NC3=C(C=C(C=C3C)C)C)I)C
InChI
InChI=1S/C30H35IN2O4/c1-16-12-18(3)27(19(4)13-16)32-29(34)22(7)36-24-10-9-11-25(26(24)31)37-23(8)30(35)33-28-20(5)14-17(2)15-21(28)6/h9-15,22-23H,1-8H3,(H,32,34)(H,33,35)/t22-,23-/m1/s1
InChIKey
ZVOKSLMZXDIXPR-DHIUTWEWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
157.9
TPSA
76.66
LogP / Solubility
WLOGP
6.95
MLOGP
6.17
XLogP3
7.3
Consensus LogP
6.81
Log S (ESOL)
-7.86
Class (ESOL)
Insoluble
Log S (Ali)
-9.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.39
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.53
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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