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CAS 1179862-61-3 2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ETHAN-1-OL molecular structure lightbox
CAS RN: 1179862-61-3

2-AMINO-2-(4-BROMO-2-FLUOROPHENYL)ETHAN-1-OL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250803 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1179862-61-3
  • Purity/Analytical Methods: >99.0%
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1179862-61-3 / 2-amino-2-(4-bromo-2-fluorophenyl)ethanol

2-amino-2-(4-bromo-2-fluorophenyl)ethan-1-ol | (s)-2-Amino-2-(4-bromo-2-fluorophenyl)ethan-1-ol | MFCD12827206

Standard CAS: 1179862-61-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1179862-61-3
Multi CAS
No
Molecular Formula
C8H9BrFNO
Molecular Weight
234.070000
Exact Mass
232.985150
SMILES
C1=CC(=C(C=C1Br)F)C(CO)N
InChI
InChI=1S/C8H9BrFNO/c9-5-1-2-6(7(10)3-5)8(11)4-12/h1-3,8,12H,4,11H2
InChIKey
GSJWPPAAQIQVCB-UHFFFAOYSA-N
Synonyms
2-amino-2-(4-bromo-2-fluorophenyl)ethan-1-ol (s)-2-Amino-2-(4-bromo-2-fluorophenyl)ethan-1-ol MFCD12827206 AKOS010286127 2-amino-2-(4-bromo-2-fluorophenyl)ethanol

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.11
TPSA
46.25

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
0.9
Consensus LogP
1.29
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-3.03

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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