CAS RN: 791098-94-7
Benzenemethanamine, 2,4-dichloro-.alpha.-methyl-, hydrochloride (1:1), (.alpha.R)-
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.20250504 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS791098-94-7
- Purity/Analytical Methods: >99.0%
791098-94-7 / (1R)-1-(2,4-dichlorophenyl)ethanamine;hydrochloride
Basic Information
CAS
791098-94-7
Multi CAS
Yes
Molecular Formula
C8H10CL3N
Molecular Weight
226.500000
Exact Mass
224.987882
InChI
InChI=1S/C8H9Cl2N.ClH/c1-5(11)7-3-2-6(9)4-8(7)10;/h2-5H,11H2,1H3;1H/t5-;/m1./s1
InChIKey
ZMGHOINUDXICQX-NUBCRITNSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.31
TPSA
26.02
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-1.66
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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