CAS RN: 200052-70-6
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Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250203 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250625 | 1g | In stock | Shanghai | Inquiry |
| Batchno.20250719 | 250mg | In stock | Shandong | Inquiry |
| Batchno.20260221 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250322 | 50mg | In stock | Shanghai, Shandong, Chongqing | Inquiry |
- Product code: ICTD4700
- Purity/Analytical Methods: >98.0%(HPLC)(N)
200052-70-6 / 2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]propanedinitrile
Basic Information
CAS
200052-70-6
Multi CAS
No
Molecular Formula
C30H35N3O
Molecular Weight
453.600000
Exact Mass
453.278013
SMILES
CC1(CCN2CCC(C3=C2C1=CC(=C3)/C=C/C4=CC(=C(C#N)C#N)C=C(O4)C(C)(C)C)(C)C)C
InChI
InChI=1S/C30H35N3O/c1-28(2,3)26-17-21(22(18-31)19-32)16-23(34-26)9-8-20-14-24-27-25(15-20)30(6,7)11-13-33(27)12-10-29(24,4)5/h8-9,14-17H,10-13H2,1-7H3/b9-8+
InChIKey
HXWWMGJBPGRWRS-CMDGGOBGSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
137.93
TPSA
60.05
LogP / Solubility
WLOGP
7.06
MLOGP
6.24
XLogP3
7.2
Consensus LogP
6.83
Log S (ESOL)
-7.1
Class (ESOL)
Insoluble
Log S (Ali)
-8.37
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.71
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501
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![CAS 51325-95-2 4-(Dicyanomethylene)-2-methyl-6-[2-(2,3,6,7-tetrahydro-1H,5H-benzo[ij]quinolizin-9-yl)vinyl]-4H-pyran molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d4459-jpgcontextbwfzdgvyfhjvb3r8mza2nth8aw1hz2uvanblz3xonzavadjklzg5mzayoteymja1mtavrdq0ntkuanbnfgjmn2m1ndc3mmixzdvhnwi4mwi5ntnmmwe1yzc5mmqxyjcwmwu1ztqxzdu0ytlhzdcyztzimdjlmzu1zwi5zja.jpeg)
![CAS 435293-93-9 Tris[1-phenylisoquinoline-C2,N]iridium(III) (purified by sublimation) molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/t2685-jpgcontextbwfzdgvyfhjvb3r8ndk5ndn8aw1hz2uvanblz3xomjevadu2lzg5mzi2mzg1mjm0mjivvdi2oduuanbnfgnlzgnmmdizmdrlnmi1ndvjzweyyjgxyjyyotyzyti4ywy1nzhimdu0zjrizmi1zwnmmzqyzmzlntdhmmnjmmy.jpeg)
