![CAS 1420042-07-4 2,4-Dibromo-6-[(E)-[[(1R,2R)-2-(isoindolin-2-yl)-1,2-diphenylethyl]imino]methyl]phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d5160-jpgcontextbwfzdgvyfhjvb3r8mzkymzn8aw1hz2uvanblz3xozgyvadi1lzg5mzaznjaznja5otavrduxnjauanbnfde3njyyngzlnjixowu3mdiwowi4mwq5nmu3zgfkndhmmde4yjg4zmy1oweymmm0m2uyywuwmmfhmjaymzq5zdi.jpeg)
CAS RN: 1420042-07-4
2,4-Dibromo-6-[(E)-[[(1R,2R)-2-(isoindolin-2-yl)-1,2-diphenylethyl]imino]methyl]phenol
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.20250319 | 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTD5160
- Purity/Analytical Methods: >93.0%(HPLC)
1420042-07-4 / 2,4-dibromo-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
Basic Information
CAS
1420042-07-4
Multi CAS
No
Molecular Formula
C29H24Br2N2O
Molecular Weight
576.300000
Exact Mass
576.023490
SMILES
C1C2=CC=CC=C2CN1[C@H](C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N=CC5=C(C(=CC(=C5)Br)Br)O
InChI
InChI=1S/C29H24Br2N2O/c30-25-15-24(29(34)26(31)16-25)17-32-27(20-9-3-1-4-10-20)28(21-11-5-2-6-12-21)33-18-22-13-7-8-14-23(22)19-33/h1-17,27-28,34H,18-19H2/t27-,28-/m1/s1
InChIKey
AGQHXJKSKVNLJQ-VSGBNLITSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
145.16
TPSA
35.83
LogP / Solubility
WLOGP
7.83
MLOGP
6.94
XLogP3
6.9
Consensus LogP
7.22
Log S (ESOL)
-8.48
Class (ESOL)
Insoluble
Log S (Ali)
-9.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.63
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)
-0.67
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
4.5
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