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 |
65022-17-5 / 1-(2-aminopropanoyl)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
Basic Information
CAS
65022-17-5
Multi CAS
Yes
Molecular Formula
C14H19CLN4O4
Molecular Weight
342.780000
Exact Mass
342.109483
InChI
InChI=1S/C14H18N4O4.ClH/c1-9(15)14(20)17-8-2-3-12(17)13(19)16-10-4-6-11(7-5-10)18(21)22;/h4-7,9,12H,2-3,8,15H2,1H3,(H,16,19);1H/t9-,12-;/m0./s1
InChIKey
MYWOEAKMMDWWIZ-CSDGMEMJSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
87.36
TPSA
118.57
LogP / Solubility
WLOGP
1.29
MLOGP
1.16
XLogP3
1.29
Consensus LogP
1.25
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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![CAS 65025-94-7 (3aR,4S,5R,6aS)-4-(tert-Butyldimethylsilyloxy)methyl-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/65025-94-7.gif)
