CAS RN: 521286-73-7
3-ethyl 5-methyl 2-amino-1H-indole-3,5-dicarboxylate
- Product code: SSC-159226
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 |
521286-73-7 / 3-O-ethyl 5-O-methyl 2-amino-1H-indole-3,5-dicarboxylate
Basic Information
CAS
521286-73-7
Multi CAS
No
Molecular Formula
C13H14N2O4
Molecular Weight
262.260000
Exact Mass
262.095357
InChI
InChI=1S/C13H14N2O4/c1-3-19-13(17)10-8-6-7(12(16)18-2)4-5-9(8)15-11(10)14/h4-6,15H,3,14H2,1-2H3
InChIKey
VQXSTFCHCXOUSO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.23
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
70.01
TPSA
94.41
LogP / Solubility
WLOGP
1.71
MLOGP
1.52
XLogP3
2.3
Consensus LogP
1.84
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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