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CAS 103957-56-8 DL-3,4-Dimethylphenylalanine molecular structure lightbox
CAS RN: 103957-56-8

DL-3,4-Dimethylphenylalanine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 100mg In stock Shanghai Inquiry
Batchno.20251005 10g In stock Shanghai Inquiry
Batchno.20260522 1g In stock Shanghai Inquiry
Batchno.20260216 250mg In stock Shanghai Inquiry
Batchno.20250922 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS103957-56-8
  • Purity/Analytical Methods: >99.0%
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103957-56-8 / 2-amino-3-(3,4-dimethylphenyl)propanoic acid;hydrochloride

2-amino-3-(3,4-dimethylphenyl)propanoic acid | dl-3,4-dimethylphenylalanine | 3,4-Dimethyl-DL-Phenylalanine

Standard CAS: 103957-56-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103957-56-8
Multi CAS
Yes
Molecular Formula
C11H16ClNO2
Molecular Weight
229.700000
Exact Mass
229.086956
SMILES
CC1=C(C=C(C=C1)CC(C(=O)O)N)C.Cl
InChI
InChI=1S/C11H15NO2.ClH/c1-7-3-4-9(5-8(7)2)6-10(12)11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H
InChIKey
QVTAHBOLRJHIJE-UHFFFAOYSA-N
Synonyms
2-amino-3-(3,4-dimethylphenyl)propanoic acid dl-3,4-dimethylphenylalanine 3,4-Dimethyl-DL-Phenylalanine MFCD09752960 3,4-dimethylphenylalanine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.48
TPSA
63.32

LogP / Solubility

WLOGP
1.68
MLOGP
1.48
XLogP3
1.68
Consensus LogP
1.61
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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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