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CAS 4816-81-3 2-(TOLUENE-4-SULFONYLAMINO)-PROPIONIC ACID molecular structure lightbox
CAS RN: 4816-81-3

2-(TOLUENE-4-SULFONYLAMINO)-PROPIONIC ACID

  • Product code: SSC-155116
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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 4816-81-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

4816-81-3 / 2-[(4-methylphenyl)sulfonylamino]propanoic acid

Standard CAS: 4816-81-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4816-81-3
Multi CAS
Yes
Molecular Formula
C10H13NO4S
Molecular Weight
243.280000
Exact Mass
243.056529
InChI
InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(14,15)11-8(2)10(12)13/h3-6,8,11H,1-2H3,(H,12,13)
InChIKey
LQXKHFZRJYXXFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.6
TPSA
83.47

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
1.2
Consensus LogP
0.87
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-3.67

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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