CAS RN: 188812-33-1
3-AMINO-3-NAPHTHALEN-1-YL-PROPIONIC ACID METHYL ESTER
- Product code: SSC-087904
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
188812-33-1 / methyl 3-amino-3-naphthalen-1-ylpropanoate
Basic Information
CAS
188812-33-1
Multi CAS
No
Molecular Formula
C14H15NO2
Molecular Weight
229.270000
Exact Mass
229.110279
SMILES
COC(=O)CC(C1=CC=CC2=CC=CC=C21)N
InChI
InChI=1S/C14H15NO2/c1-17-14(16)9-13(15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,13H,9,15H2,1H3
InChIKey
SWRJDUCBRJSBRL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.51
TPSA
52.32
LogP / Solubility
WLOGP
2.4
MLOGP
2.12
XLogP3
1.9
Consensus LogP
2.14
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.5
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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3-AMINO-3-(3,5-DICHLORO-PHENYL)-PROPIONIC ACID
- CAS RN: 188812-95-5
- Product Code: starshine_CAS188812-95-5
- Purity/Analytical method: >99.0%
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