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CAS 13240-18-1 (2,5-DIMETHYL-BENZENESULFONYLAMINO)-ACETIC ACID molecular structure lightbox
CAS RN: 13240-18-1

(2,5-DIMETHYL-BENZENESULFONYLAMINO)-ACETIC ACID

  • Product code: SSC-039315
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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: ＞97%
  • 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 13240-18-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

13240-18-1 / 2-[(2,5-dimethylphenyl)sulfonylamino]acetic acid

Standard CAS: 13240-18-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13240-18-1
Multi CAS
No
Molecular Formula
C10H13NO4S
Molecular Weight
243.280000
Exact Mass
243.056529
SMILES
CC1=CC(=C(C=C1)C)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C10H13NO4S/c1-7-3-4-8(2)9(5-7)16(14,15)11-6-10(12)13/h3-5,11H,6H2,1-2H3,(H,12,13)
InChIKey
LQBDYUYIAIGJGX-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
58.74
TPSA
83.47

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
1.2
Consensus LogP
0.82
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
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)
-3.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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