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CAS 124575-72-0 METHYL 2-AMINO-3-(4-METHYLPHENYL)PROPANOATE molecular structure lightbox
CAS RN: 124575-72-0

METHYL 2-AMINO-3-(4-METHYLPHENYL)PROPANOATE

  • Product code: SSC-028508
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 124575-72-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

124575-72-0 / methyl (2S)-2-amino-3-(4-methylphenyl)propanoate

Standard CAS: 124575-72-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124575-72-0
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC1=CC=C(C=C1)C[C@@H](C(=O)OC)N
InChI
InChI=1S/C11H15NO2/c1-8-3-5-9(6-4-8)7-10(12)11(13)14-2/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
InChIKey
QVZIYYPEOJATPO-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.87
TPSA
52.32

LogP / Solubility

WLOGP
1.04
MLOGP
0.91
XLogP3
1.6
Consensus LogP
1.18
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-3.16

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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