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CAS 84712-88-9 2-(acetamido)-4-[(2-hydroxyethyl)sulphonyl]benzoic acid molecular structure lightbox
CAS RN: 84712-88-9

2-(acetamido)-4-[(2-hydroxyethyl)sulphonyl]benzoic acid

  • Product code: SSC-192265
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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 84712-88-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

84712-88-9 / 2-acetamido-4-(2-hydroxyethylsulfonyl)benzoic acid

Standard CAS: 84712-88-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84712-88-9
Multi CAS
No
Molecular Formula
C11H13NO6S
Molecular Weight
287.290000
Exact Mass
287.046358
InChI
InChI=1S/C11H13NO6S/c1-7(14)12-10-6-8(19(17,18)5-4-13)2-3-9(10)11(15)16/h2-3,6,13H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKey
YGPJTGQFHGCTNC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
66.84
TPSA
120.77

LogP / Solubility

WLOGP
0.11
MLOGP
0.11
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-1.59
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.22
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)
-4.39

Drug-likeness / Medicinal Chemistry

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

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