![CAS 732982-66-0 Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/732982-66-0.gif)
CAS RN: 732982-66-0
Benzonitrile, 3-[(1S,2S)-2-amino-1-[(4-chlorophenyl)methyl]propyl]-
- Product code: SSC-182761
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 | Shenzhen | Inquiry |
732982-66-0 / 3-[(2S,3S)-3-amino-1-(4-chlorophenyl)butan-2-yl]benzonitrile
Basic Information
CAS
732982-66-0
Multi CAS
Yes
Molecular Formula
C17H17CLN2
Molecular Weight
284.800000
Exact Mass
284.108026
InChI
InChI=1S/C17H17ClN2/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/t12-,17+/m0/s1
InChIKey
DUGNQLMMMIZIFR-YVEFUNNKSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.7
TPSA
49.81
LogP / Solubility
WLOGP
3.89
MLOGP
3.43
XLogP3
3.8
Consensus LogP
3.71
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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