![CAS 945864-47-1 (S)-3-Boc-5-(benzyloxy)-1-(chloromethyl)-9-methyl-2,3-dihydro-1H-benzo[e]indole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/945864-47-1.gif)
CAS RN: 945864-47-1
(S)-3-Boc-5-(benzyloxy)-1-(chloromethyl)-9-methyl-2,3-dihydro-1H-benzo[e]indole
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.20250412 | 50mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-209670
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 5g, 1g, 0.05g
- Available purity: >95%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >95% | 5 In Stock | Shanghai | Inquiry |
| 0.25g | >95% | 5 In Stock | Shanghai | Inquiry |
| 5g | >95% | 5 In Stock | Beijing | Inquiry |
| 1g | >95% | 4 In Stock | Hong Kong | Inquiry |
| 0.05g | >95% | 3 In Stock | Shanghai | Inquiry |
945864-47-1 / tert-butyl (1S)-1-(chloromethyl)-9-methyl-5-phenylmethoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
Basic Information
CAS
945864-47-1
Multi CAS
Yes
Molecular Formula
C26H28CLNO3
Molecular Weight
438.000000
Exact Mass
437.175771
InChI
InChI=1S/C26H28ClNO3/c1-17-9-8-12-20-22(30-16-18-10-6-5-7-11-18)13-21-24(23(17)20)19(14-27)15-28(21)25(29)31-26(2,3)4/h5-13,19H,14-16H2,1-4H3/t19-/m1/s1
InChIKey
RVOVHCHSWKXMQF-LJQANCHMSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
126.5
TPSA
38.77
LogP / Solubility
WLOGP
6.8
MLOGP
6.02
XLogP3
6.2
Consensus LogP
6.34
Log S (ESOL)
-6.96
Class (ESOL)
Insoluble
Log S (Ali)
-8.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.63
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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