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: 1g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
61793-99-5 / ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)propanoate
Basic Information
CAS
61793-99-5
Multi CAS
Yes
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
InChI
InChI=1S/C16H23NO4/c1-3-20-15(18)10-12-17(13-11-16(19)21-4-2)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3
InChIKey
AXGQQMQUYBJBRQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
81.16
TPSA
55.84
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
2.4
Consensus LogP
2.31
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.81
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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Nonanoic acid,9-amino-9-oxo-
- CAS RN: 61798-00-3
- Product Code: starshine_CAS61798-00-3
- Purity/Analytical method: >99.0%
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