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CAS 2250243-40-2 (2S)-2-AMINO-2-(4-BROMO-2-METHYLPHENYL)ETHAN-1-OL HYDROCHLORIDE molecular structure lightbox
CAS RN: 2250243-40-2

(2S)-2-AMINO-2-(4-BROMO-2-METHYLPHENYL)ETHAN-1-OL HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260120 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2250243-40-2
  • Purity/Analytical Methods: >99.0%
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2250243-40-2 / 2-amino-2-(4-bromo-2-methylphenyl)ethanol;hydrochloride

Standard CAS: 2250243-40-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250243-40-2
Multi CAS
No
Molecular Formula
C9H13BrClNO
Molecular Weight
266.560000
Exact Mass
264.986900
SMILES
CC1=C(C=CC(=C1)Br)C(CO)N.Cl
InChI
InChI=1S/C9H12BrNO.ClH/c1-6-4-7(10)2-3-8(6)9(11)5-12;/h2-4,9,12H,5,11H2,1H3;1H/t9-;/m1./s1
InChIKey
PKSIKAJSFIOGCW-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.14
TPSA
46.25

LogP / Solubility

WLOGP
2.17
MLOGP
1.92
XLogP3
2.17
Consensus LogP
2.09
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.8

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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