CAS RN: 2682097-28-3
(S)-1-(2-Chloro-4-methylphenyl)ethan-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.20250114 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2682097-28-3
- Purity/Analytical Methods: >99.0%
2682097-28-3 / (1S)-1-(2-chloro-4-methylphenyl)ethanamine;hydrochloride
Basic Information
CAS
2682097-28-3
Multi CAS
No
Molecular Formula
C9H13Cl2N
Molecular Weight
206.110000
Exact Mass
205.042505
SMILES
CC1=CC(=C(C=C1)[C@H](C)N)Cl.Cl
InChI
InChI=1S/C9H12ClN.ClH/c1-6-3-4-8(7(2)11)9(10)5-6;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKey
YXNZNPGAVQTLAJ-FJXQXJEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.04
TPSA
26.02
LogP / Solubility
WLOGP
3.09
MLOGP
2.72
XLogP3
3.09
Consensus LogP
2.97
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-1.78
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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