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CAS 214709-71-4 N-methyl-N-phenylalanine molecular structure lightbox
CAS RN: 214709-71-4

N-methyl-N-phenylalanine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260111 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS214709-71-4
  • Purity/Analytical Methods: >99.0%
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214709-71-4 / 2-(N-methylanilino)propanoic acid

Standard CAS: 214709-71-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214709-71-4
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CC(C(=O)O)N(C)C1=CC=CC=C1
InChI
InChI=1S/C10H13NO2/c1-8(10(12)13)11(2)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)
InChIKey
BEIMQZCXRUNTAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.94
TPSA
40.54

LogP / Solubility

WLOGP
1.6
MLOGP
1.4
XLogP3
2
Consensus LogP
1.67
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-2.68

Drug-likeness / Medicinal Chemistry

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

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