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CAS 1228571-85-4 (3R)-3-AMINO-3-(2,4-DIFLUOROPHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 1228571-85-4

(3R)-3-AMINO-3-(2,4-DIFLUOROPHENYL)PROPANOIC ACID

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250810 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1228571-85-4
  • Purity/Analytical Methods: >99.0%
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1228571-85-4 / (3R)-3-amino-3-(2,4-difluorophenyl)propanoic acid

Standard CAS: 1228571-85-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228571-85-4
Multi CAS
No
Molecular Formula
C9H9F2NO2
Molecular Weight
201.170000
Exact Mass
201.060135
SMILES
C1=CC(=C(C=C1F)F)[C@@H](CC(=O)O)N
InChI
InChI=1S/C9H9F2NO2/c10-5-1-2-6(7(11)3-5)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m1/s1
InChIKey
RXNSEGYWKJUNMR-MRVPVSSYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.54
TPSA
63.32

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
-1.8
Consensus LogP
0.3
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.93

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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