CAS RN: 221640-06-8
(S)-N1-(2-aminoethyl)-3-(4-ethoxyphenyl)propane-1,2-diamine.3HCl
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250206 | 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS221640-06-8
- Purity/Analytical Methods: >99.0%
221640-06-8 / (2S)-1-N-(2-aminoethyl)-3-(4-ethoxyphenyl)propane-1,2-diamine;trihydrochloride
Basic Information
CAS
221640-06-8
Multi CAS
No
Molecular Formula
C13H26Cl3N3O
Molecular Weight
346.700000
Exact Mass
345.114146
SMILES
CCOC1=CC=C(C=C1)C[C@@H](CNCCN)N.Cl.Cl.Cl
InChI
InChI=1S/C13H23N3O.3ClH/c1-2-17-13-5-3-11(4-6-13)9-12(15)10-16-8-7-14;;;/h3-6,12,16H,2,7-10,14-15H2,1H3;3*1H/t12-;;;/m0.../s1
InChIKey
OFBDJBKDYABGSR-JNQXMBDASA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
3
Molar refractivity
92.96
TPSA
73.3
LogP / Solubility
WLOGP
1.77
MLOGP
1.57
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
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)
-3.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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- Product Code: starshine_CAS221664-05-7
- Purity/Analytical method: >99.0%
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