![CAS 183905-31-9 AcetaMide, N-[(2S)-2-(acetyloxy)-3-chloropropyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/183905-31-9.gif)
CAS RN: 183905-31-9
AcetaMide, N-[(2S)-2-(acetyloxy)-3-chloropropyl]-
- Product code: SSC-085065
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: 100g
- 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 |
|---|---|---|---|---|
| 100g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
183905-31-9 / [(2S)-1-acetamido-3-chloropropan-2-yl] acetate
Basic Information
CAS
183905-31-9
Multi CAS
No
Molecular Formula
C7H12ClNO3
Molecular Weight
193.630000
Exact Mass
193.050571
SMILES
CC(=O)NC[C@@H](CCl)OC(=O)C
InChI
InChI=1S/C7H12ClNO3/c1-5(10)9-4-7(3-8)12-6(2)11/h7H,3-4H2,1-2H3,(H,9,10)/t7-/m1/s1
InChIKey
GOJJPJCUSDMTAT-SSDOTTSWSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.96
TPSA
55.4
LogP / Solubility
WLOGP
0.29
MLOGP
0.26
XLogP3
0.1
Consensus LogP
0.22
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.36
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
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)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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