CAS RN: 2061996-57-2
(1S)-1-(3,5-DIMETHOXYPHENYL)PROPAN-1-AMINE HYDROCHLORIDE
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.20250510 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-57-2
- Purity/Analytical Methods: >99.0%
2061996-57-2 / (1S)-1-(3,5-dimethoxyphenyl)propan-1-amine;hydrochloride
Basic Information
CAS
2061996-57-2
Multi CAS
No
Molecular Formula
C11H18ClNO2
Molecular Weight
231.720000
Exact Mass
231.102607
SMILES
CC[C@@H](C1=CC(=CC(=C1)OC)OC)N.Cl
InChI
InChI=1S/C11H17NO2.ClH/c1-4-11(12)8-5-9(13-2)7-10(6-8)14-3;/h5-7,11H,4,12H2,1-3H3;1H/t11-;/m0./s1
InChIKey
CVWSVJFSUQWPMZ-MERQFXBCSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.01
TPSA
44.48
LogP / Solubility
WLOGP
2.54
MLOGP
2.23
XLogP3
2.54
Consensus LogP
2.44
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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)
-2.33
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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