[email protected]
CAS 1017051-55-6 5-Methyl-2-(MethylsulfonaMido)benzoic Acid molecular structure lightbox
CAS RN: 1017051-55-6

5-Methyl-2-(MethylsulfonaMido)benzoic Acid

  • Product code: SSC-002639
GET A QUOTE
Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 1g, 5g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1017051-55-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 5 In Stock Shanghai Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry

1017051-55-6 / 2-(methanesulfonamido)-5-methylbenzoic acid

2-methanesulfonamido-5-methylbenzoic acid | RefChem:474062 | 864-166-3

Standard CAS: 1017051-55-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1017051-55-6
Multi CAS
Yes
Molecular Formula
C9H11NO4S
Molecular Weight
229.260000
Exact Mass
229.040879
SMILES
CC1=CC(=C(C=C1)NS(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H11NO4S/c1-6-3-4-8(10-15(2,13)14)7(5-6)9(11)12/h3-5,10H,1-2H3,(H,11,12)
InChIKey
IAVAVGYTZPNJLD-UHFFFAOYSA-N
Synonyms
2-methanesulfonamido-5-methylbenzoic acid RefChem:474062 864-166-3 5-Methyl-2-(methylsulfonamido)benzoic acid 5-methyl-2-[(methylsulfonyl)amino]benzoic acid

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
2.1
Consensus LogP
1.37
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us