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CAS 1391506-22-1 (S)-2-Amino-2-(3-chloro-2-fluorophenyl)ethanol hydrochloride molecular structure lightbox
CAS RN: 1391506-22-1

(S)-2-Amino-2-(3-chloro-2-fluorophenyl)ethanol hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1391506-22-1
  • Purity/Analytical Methods: >99.0%
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1391506-22-1 / (2S)-2-amino-2-(3-chloro-2-fluorophenyl)ethanol;hydrochloride

Standard CAS: 1391506-22-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391506-22-1
Multi CAS
No
Molecular Formula
C8H10Cl2FNO
Molecular Weight
226.070000
Exact Mass
225.012348
SMILES
C1=CC(=C(C(=C1)Cl)F)[C@@H](CO)N.Cl
InChI
InChI=1S/C8H9ClFNO.ClH/c9-6-3-1-2-5(8(6)10)7(11)4-12;/h1-3,7,12H,4,11H2;1H/t7-;/m1./s1
InChIKey
SEZRFYYOQSQCSP-OGFXRTJISA-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
52.67
TPSA
46.25

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
1.89
Consensus LogP
1.82
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.94
Class (SILICOS-IT)
Moderately 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)
-2.76

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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