![CAS 539834-16-7 (1S,2S,4S,5S)-2,5-Bis(3,5-di-tert-butyl-2-hydroxybenzylideneamino)bicyclo[2.2.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2653-jpgcontextbwfzdgvyfhjvb3r8mzmymzl8aw1hz2uvanblz3xon2uvaguzlzg5mjg4mju1mdc4nzavqji2ntmuanbnfgmyztdkyzk2nta2m2qwotcznjhhztc3ntm5nde3ntkwmgvkogu2zta1oti1njjiztmyodezytqxntk2nmm1zge.jpeg)
CAS RN: 539834-16-7
(1S,2S,4S,5S)-2,5-Bis(3,5-di-tert-butyl-2-hydroxybenzylideneamino)bicyclo[2.2.1]heptane
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.20260112 | 25mg | In stock | Shanghai | Inquiry |
- Product code: ICTB2653
- Purity/Analytical Methods: >98.0%(HPLC)(N)
539834-16-7 / 2,4-ditert-butyl-6-[[(1S,2S,4S,5S)-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2-bicyclo[2.2.1]heptanyl]iminomethyl]phenol
Basic Information
CAS
539834-16-7
Multi CAS
Yes
Molecular Formula
C37H54N2O2
Molecular Weight
558.800000
Exact Mass
558.418529
InChI
InChI=1S/C37H54N2O2/c1-34(2,3)26-14-24(32(40)28(18-26)36(7,8)9)20-38-30-16-23-13-22(30)17-31(23)39-21-25-15-27(35(4,5)6)19-29(33(25)41)37(10,11)12/h14-15,18-23,30-31,40-41H,13,16-17H2,1-12H3/t22-,23-,30-,31-/m0/s1
InChIKey
WDMYJUKMBXUTIA-FPACPZPDSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
174.61
TPSA
65.18
LogP / Solubility
WLOGP
8.99
MLOGP
7.96
XLogP3
9.9
Consensus LogP
8.95
Log S (ESOL)
-8.92
Class (ESOL)
Insoluble
Log S (Ali)
-10.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
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)
0.26
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
8.5
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![CAS 539834-19-0 (1R,2R,4R,5R)-2,5-Bis(3,5-di-tert-butyl-2-hydroxybenzylideneamino)bicyclo[2.2.1]heptane molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/b2652-jpgcontextbwfzdgvyfhjvb3r8mzi3odr8aw1hz2uvanblz3xoodavaguwlzg5mjg4mju0ndizmzqvqji2ntiuanbnfdrhn2jmzty0zdfmzmu2m2uwmzu2yzrlntdjytu2nwq2mwuznjc4zmq1zjeyzjywmgy4mmixmdkymwvkntqyzjy.jpeg)
