CAS RN: 2703746-09-0
Benzeneethanol, β-amino-3-bromo-4-chloro-, hydrochloride (1:1), (βR)-
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.20250526 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2703746-09-0
- Purity/Analytical Methods: >99.0%
2703746-09-0 / (2R)-2-amino-2-(3-bromo-4-chlorophenyl)ethanol;hydrochloride
Basic Information
CAS
2703746-09-0
Multi CAS
No
Molecular Formula
C8H10BrCl2NO
Molecular Weight
286.980000
Exact Mass
284.932280
SMILES
C1=CC(=C(C=C1[C@H](CO)N)Br)Cl.Cl
InChI
InChI=1S/C8H9BrClNO.ClH/c9-6-3-5(8(11)4-12)1-2-7(6)10;/h1-3,8,12H,4,11H2;1H/t8-;/m0./s1
InChIKey
KWCPYYHLSAARLN-QRPNPIFTSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.41
TPSA
46.25
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.52
Consensus LogP
2.42
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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