CAS RN: 2109874-06-6
5-((1S)-1-AMINOETHYL)-2-METHYLPHENYLAMINE 2HCL
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.20250305 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2109874-06-6
- Purity/Analytical Methods: >99.0%
2109874-06-6 / 5-[(1S)-1-aminoethyl]-2-methylaniline;dihydrochloride
Basic Information
CAS
2109874-06-6
Multi CAS
No
Molecular Formula
C9H16Cl2N2
Molecular Weight
223.140000
Exact Mass
222.069054
SMILES
CC1=C(C=C(C=C1)[C@H](C)N)N.Cl.Cl
InChI
InChI=1S/C9H14N2.2ClH/c1-6-3-4-8(7(2)10)5-9(6)11;;/h3-5,7H,10-11H2,1-2H3;2*1H/t7-;;/m0../s1
InChIKey
DAIWTRNBZQUMAG-KLXURFKVSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.69
TPSA
52.04
LogP / Solubility
WLOGP
2.44
MLOGP
2.15
XLogP3
2.44
Consensus LogP
2.34
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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