![CAS 2061996-49-2 [(1S)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2061996-49-2.png)
CAS RN: 2061996-49-2
[(1S)-1-(4-CHLOROPHENYL)ETHYL]METHYLAMINE HYDROCHLORIDE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260424 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2061996-49-2
- Purity/Analytical Methods: >99.0%
2061996-49-2 / (1S)-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
Basic Information
CAS
2061996-49-2
Multi CAS
No
Molecular Formula
C9H13Cl2N
Molecular Weight
206.110000
Exact Mass
205.042505
SMILES
C[C@@H](C1=CC=C(C=C1)Cl)NC.Cl
InChI
InChI=1S/C9H12ClN.ClH/c1-7(11-2)8-3-5-9(10)6-4-8;/h3-7,11H,1-2H3;1H/t7-;/m0./s1
InChIKey
FNFAFYJSZXBEBR-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.17
TPSA
12.03
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
3.04
Consensus LogP
2.92
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
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)
-1.82
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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