![CAS 610791-48-5 Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-, hydrochloride (1:1) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/610791-48-5.gif)
CAS RN: 610791-48-5
Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-, hydrochloride (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.20260517 | 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-169841
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
610791-48-5 / 3-[(2S,3S)-3-amino-1-(4-chlorophenyl)butan-2-yl]benzonitrile;hydrochloride
Basic Information
CAS
610791-48-5
Multi CAS
Yes
Molecular Formula
C17H18CL2N2
Molecular Weight
321.200000
Exact Mass
320.084704
InChI
InChI=1S/C17H17ClN2.ClH/c1-12(20)17(10-13-5-7-16(18)8-6-13)15-4-2-3-14(9-15)11-19;/h2-9,12,17H,10,20H2,1H3;1H/t12-,17+;/m0./s1
InChIKey
YPCMLZCPZCPGCT-LWHGMNCYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
89.95
TPSA
49.81
LogP / Solubility
WLOGP
4.31
MLOGP
3.8
XLogP3
4.31
Consensus LogP
4.14
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
