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CAS 1391577-41-5 Benzenepropanoic acid, β-amino-4-bromo-2-fluoro-, hydrochloride (1:1), (βS)- molecular structure lightbox
CAS RN: 1391577-41-5

Benzenepropanoic acid, β-amino-4-bromo-2-fluoro-, hydrochloride (1:1), (βS)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251222 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391577-41-5
  • Purity/Analytical Methods: >99.0%
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1391577-41-5 / (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoic acid;hydrochloride

Standard CAS: 1391577-41-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391577-41-5
Multi CAS
No
Molecular Formula
C9H10BrClFNO2
Molecular Weight
298.530000
Exact Mass
296.956750
SMILES
C1=CC(=C(C=C1Br)F)[C@H](CC(=O)O)N.Cl
InChI
InChI=1S/C9H9BrFNO2.ClH/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14;/h1-3,8H,4,12H2,(H,13,14);1H/t8-;/m0./s1
InChIKey
SZOVWKGKWWTHCS-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
60.53
TPSA
63.32

LogP / Solubility

WLOGP
2.48
MLOGP
2.2
XLogP3
2.48
Consensus LogP
2.39
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-2.78

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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