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CAS 2544-31-2 2-Amino-3-[(4-methoxybenzyl)thio]propanoic acid molecular structure lightbox
CAS RN: 2544-31-2

2-Amino-3-[(4-methoxybenzyl)thio]propanoic acid

Product Availability

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250118 25g Out of stock 8-10 business days Inquiry
Batchno.20250801 5g In stock Shanghai Inquiry
  • Product code: SSC-121388
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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: 25g
  • Available purity: 80%
  • 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 2544-31-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g 80% 0 Out of Stock Beijing Inquiry

2544-31-2 / 2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid

Standard CAS: 2544-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2544-31-2
Multi CAS
No
Molecular Formula
C11H15NO3S
Molecular Weight
241.310000
Exact Mass
241.077265
SMILES
COC1=CC=C(C=C1)CSCC(C(=O)O)N
InChI
InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKey
PQPZSPJVMUCVAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
64.77
TPSA
72.55

LogP / Solubility

WLOGP
1.34
MLOGP
1.18
XLogP3
-1.3
Consensus LogP
0.41
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly 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)
-3.24

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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