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CAS 1243391-74-3 5-hydroxy-2-MethanesulfonaMidobenzoic acid molecular structure lightbox
CAS RN: 1243391-74-3

5-hydroxy-2-MethanesulfonaMidobenzoic acid

  • Product code: SSC-028262
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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: 5g
  • 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 1243391-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1243391-74-3 / 5-hydroxy-2-(methanesulfonamido)benzoic acid

Standard CAS: 1243391-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1243391-74-3
Multi CAS
No
Molecular Formula
C8H9NO5S
Molecular Weight
231.230000
Exact Mass
231.020144
SMILES
CS(=O)(=O)NC1=C(C=C(C=C1)O)C(=O)O
InChI
InChI=1S/C8H9NO5S/c1-15(13,14)9-7-3-2-5(10)4-6(7)8(11)12/h2-4,9-10H,1H3,(H,11,12)
InChIKey
BHMXDAMTDRRCKQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
53.53
TPSA
103.7

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
0.6
Consensus LogP
0.49
Log S (ESOL)
-1.66
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
Class (SILICOS-IT)
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)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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