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CAS 104531-20-6 L-4-CYANOPHENYLALANINE molecular structure lightbox
CAS RN: 104531-20-6

L-4-CYANOPHENYLALANINE

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1 package records1 with current stock1 grade group
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Batchno.20250620 1g In stock Shanghai Inquiry
  • Product code: starshine_CAS104531-20-6
  • Purity/Analytical Methods: >99.0%
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104531-20-6 / (2S)-2-amino-3-(4-cyanophenyl)propanoic acid;hydrochloride

(L)-4-Cyanophenylalanine | RefChem:406578 | 640-517-4

Standard CAS: 104531-20-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
104531-20-6
Multi CAS
Yes
Molecular Formula
C10H11ClN2O2
Molecular Weight
226.660000
Exact Mass
226.050905
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)C#N.Cl
InChI
InChI=1S/C10H10N2O2.ClH/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14;/h1-4,9H,5,12H2,(H,13,14);1H/t9-;/m0./s1
InChIKey
XFSNISFWRBJSBI-FVGYRXGTSA-N
Synonyms
(L)-4-Cyanophenylalanine RefChem:406578 640-517-4 4-Cyano-L-Phenylalanine L-4-Cyanophenylalanine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.72
TPSA
87.11

LogP / Solubility

WLOGP
0.93
MLOGP
0.83
XLogP3
0.93
Consensus LogP
0.9
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.44

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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