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CAS 450368-33-9 3-MethanesulfonaMido-4-Methylbenzoic acid molecular structure lightbox
CAS RN: 450368-33-9

3-MethanesulfonaMido-4-Methylbenzoic acid

  • Product code: SSC-152901
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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 450368-33-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

450368-33-9 / 3-(methanesulfonamido)-4-methylbenzoic acid

Standard CAS: 450368-33-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
450368-33-9
Multi CAS
No
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
InChI
InChI=1S/C9H11NO4S/c1-6-3-4-7(9(11)12)5-8(6)10-15(2,13)14/h3-5,10H,1-2H3,(H,11,12)
InChIKey
QIQLVVVOWQKYAU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
56.6
TPSA
83.47

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
XLogP3
0.8
Consensus LogP
0.93
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.36

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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