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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
6519-67-1 / ethyl 2-amino-3-(1H-indol-3-yl)propanoate;hydrochloride
Basic Information
CAS
6519-67-1
Multi CAS
Yes
Molecular Formula
C13H17CLN2O2
Molecular Weight
268.740000
Exact Mass
268.097856
InChI
InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H
InChIKey
PESYCVVSLYSXAK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.86
TPSA
68.11
LogP / Solubility
WLOGP
2.02
MLOGP
1.79
XLogP3
2.02
Consensus LogP
1.94
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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- CAS RN: 13058-16-7
- Product Code: ICTC0641
- Purity/Analytical method: >97.0%(T)
