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CAS 1646566-74-6 (2S)-2-AMINO-2-(5-BROMO-3-FLUOROPHENYL)ETHAN-1-OL HCL molecular structure lightbox
CAS RN: 1646566-74-6

(2S)-2-AMINO-2-(5-BROMO-3-FLUOROPHENYL)ETHAN-1-OL HCL

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1646566-74-6
  • Purity/Analytical Methods: >99.0%
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1646566-74-6 / (2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;hydrochloride

Standard CAS: 1646566-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1646566-74-6
Multi CAS
No
Molecular Formula
C8H10BrClFNO
Molecular Weight
270.520000
Exact Mass
268.961830
SMILES
C1=C(C=C(C=C1F)Br)[C@@H](CO)N.Cl
InChI
InChI=1S/C8H9BrFNO.ClH/c9-6-1-5(8(11)4-12)2-7(10)3-6;/h1-3,8,12H,4,11H2;1H/t8-;/m1./s1
InChIKey
MZNVVHMLVIIIBD-DDWIOCJRSA-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
55.36
TPSA
46.25

LogP / Solubility

WLOGP
2
MLOGP
1.77
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
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)
-2.95

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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