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CAS 2230086-42-5 L-Phenylalanine, 3,4-difluoro-, methyl ester, hydrochloride (1:1) molecular structure lightbox
CAS RN: 2230086-42-5

L-Phenylalanine, 3,4-difluoro-, methyl ester, hydrochloride (1:1)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250401 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2230086-42-5
  • Purity/Analytical Methods: >99.0%
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2230086-42-5 / methyl (2S)-2-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride

Standard CAS: 2230086-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2230086-42-5
Multi CAS
No
Molecular Formula
C10H12ClF2NO2
Molecular Weight
251.660000
Exact Mass
251.052463
SMILES
COC(=O)[C@H](CC1=CC(=C(C=C1)F)F)N.Cl
InChI
InChI=1S/C10H11F2NO2.ClH/c1-15-10(14)9(13)5-6-2-3-7(11)8(12)4-6;/h2-4,9H,5,13H2,1H3;1H/t9-;/m0./s1
InChIKey
LJHGOOQIEAHDNC-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.3
TPSA
52.32

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.24

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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