CAS RN: 1956437-80-1
(S)-1-(2,6-Dimethoxyphenyl)ethanamine hydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250719 | 250mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1956437-80-1
- Purity/Analytical Methods: >99.0%
1956437-80-1 / (1S)-1-(2,6-dimethoxyphenyl)ethanamine;hydrochloride
Basic Information
CAS
1956437-80-1
Multi CAS
No
Molecular Formula
C10H16ClNO2
Molecular Weight
217.690000
Exact Mass
217.086956
SMILES
C[C@@H](C1=C(C=CC=C1OC)OC)N.Cl
InChI
InChI=1S/C10H15NO2.ClH/c1-7(11)10-8(12-2)5-4-6-9(10)13-3;/h4-7H,11H2,1-3H3;1H/t7-;/m0./s1
InChIKey
UKXUVOAXVRXVQT-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.4
TPSA
44.48
LogP / Solubility
WLOGP
2.15
MLOGP
1.89
XLogP3
2.15
Consensus LogP
2.06
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
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)
-2.52
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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