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CAS 1374985-05-3 (R)-Methyl 3-aMino-4-(2,4,5-trifluorophenyl)butanoate hydrochloride molecular structure lightbox
CAS RN: 1374985-05-3

(R)-Methyl 3-aMino-4-(2,4,5-trifluorophenyl)butanoate hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260328 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1374985-05-3
  • Purity/Analytical Methods: >99.0%
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1374985-05-3 / methyl (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate;hydrochloride

Standard CAS: 1374985-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374985-05-3
Multi CAS
No
Molecular Formula
C11H13ClF3NO2
Molecular Weight
283.670000
Exact Mass
283.058691
SMILES
COC(=O)C[C@@H](CC1=CC(=C(C=C1F)F)F)N.Cl
InChI
InChI=1S/C11H12F3NO2.ClH/c1-17-11(16)4-7(15)2-6-3-9(13)10(14)5-8(6)12;/h3,5,7H,2,4,15H2,1H3;1H/t7-;/m1./s1
InChIKey
HZHUQANPVYGJKF-OGFXRTJISA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.88
TPSA
52.32

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.96
Consensus LogP
1.88
Log S (ESOL)
-2.82
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-3.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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