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CAS 2411638-49-6 2-Amino-2-(2,5-dichlorophenyl)ethanol hydrochloride molecular structure lightbox
CAS RN: 2411638-49-6

2-Amino-2-(2,5-dichlorophenyl)ethanol hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250312 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2411638-49-6
  • Purity/Analytical Methods: >99.0%
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2411638-49-6 / 2-amino-2-(2,5-dichlorophenyl)ethanol;hydrochloride

Standard CAS: 2411638-49-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2411638-49-6
Multi CAS
No
Molecular Formula
C8H10Cl3NO
Molecular Weight
242.500000
Exact Mass
240.982797
SMILES
C1=CC(=C(C=C1Cl)C(CO)N)Cl.Cl
InChI
InChI=1S/C8H9Cl2NO.ClH/c9-5-1-2-7(10)6(3-5)8(11)4-12;/h1-3,8,12H,4,11H2;1H
InChIKey
FYGNQNNTBLYRHC-UHFFFAOYSA-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
57.72
TPSA
46.25

LogP / Solubility

WLOGP
2.41
MLOGP
2.12
XLogP3
2.41
Consensus LogP
2.31
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.47
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)
-2.49

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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