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CAS 162787-61-3 2-METHANESULFONYLAMINO-BENZOIC ACID molecular structure lightbox
CAS RN: 162787-61-3

2-METHANESULFONYLAMINO-BENZOIC ACID

  • Product code: SSC-070166
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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: 25g, 0.25g, 1g, 5g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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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 162787-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g >97% 2 In Stock Shanghai Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Shenzhen Inquiry
5g >97% 1 In Stock Shanghai Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry

162787-61-3 / 2-(methanesulfonamido)benzoic acid

Standard CAS: 162787-61-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
162787-61-3
Multi CAS
No
Molecular Formula
C8H9NO4S
Molecular Weight
215.230000
Exact Mass
215.025229
SMILES
CS(=O)(=O)NC1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChIKey
VESLFCBOKMWCRG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.87
TPSA
83.47

LogP / Solubility

WLOGP
0.76
MLOGP
0.67
XLogP3
1.7
Consensus LogP
1.04
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-3.5

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (25%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501

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