![CAS 182873-70-7 3H-Indolium,1-[3-(acetyloxy)propyl]-2,3,3-trimethyl-,iodide(1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182873-70-7.gif)
CAS RN: 182873-70-7
3H-Indolium,1-[3-(acetyloxy)propyl]-2,3,3-trimethyl-,iodide(1:1)
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.20260123 | 250mg / 1g / 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS182873-70-7
- Purity/Analytical Methods: >99.0%
182873-70-7 / 3-(2,3,3-trimethylindol-1-ium-1-yl)propyl acetate iodide
Basic Information
CAS
182873-70-7
Multi CAS
No
Molecular Formula
C16H22INO2
Molecular Weight
387.260000
Exact Mass
387.069530
SMILES
CC1=[N+](C2=CC=CC=C2C1(C)C)CCCOC(=O)C.[I-]
InChI
InChI=1S/C16H22NO2.HI/c1-12-16(3,4)14-8-5-6-9-15(14)17(12)10-7-11-19-13(2)18;/h5-6,8-9H,7,10-11H2,1-4H3;1H/q+1;/p-1
InChIKey
NFOIIGPDPMAZGP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
76.19
TPSA
29.31
LogP / Solubility
WLOGP
0.04
MLOGP
0.06
XLogP3
0.04
Consensus LogP
0.05
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.69
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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phosphino]oxy]propyl]-1,3-dihydro-3,3-dimethyl-2H-indol-2-ylidene]-1-propen-1-yl]-1-[3-[(4-methoxyphenyl)diphenylmethoxy]propyl]-3,3-dimethyl-, chloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/182873-76-3.gif)
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