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CAS 117239-82-4 Methyl 2-(MethylsulfonaMido)phenylacetate molecular structure lightbox
CAS RN: 117239-82-4

Methyl 2-(MethylsulfonaMido)phenylacetate

  • Product code: SSC-017111
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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: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 117239-82-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry

117239-82-4 / 1-pyridin-3-ylbutan-1-amine

Methyl 2-(Methylsulfonamido)phenylacetate | MFCD18071005 | methyl 2-[2-(methanesulfonamido)phenyl]acetate

Standard CAS: 117239-82-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117239-82-4
Multi CAS
Yes
Molecular Formula
C9H14N2
Molecular Weight
150.220000
Exact Mass
150.115698
SMILES
CCCC(C1=CN=CC=C1)N
InChI
InChI=1S/C10H13NO4S/c1-15-10(12)7-8-5-3-4-6-9(8)11-16(2,13)14/h3-6,11H,7H2,1-2H3
InChIKey
GGXQFGLHGRJPJI-UHFFFAOYSA-N
Synonyms
Methyl 2-(Methylsulfonamido)phenylacetate MFCD18071005 methyl 2-[2-(methanesulfonamido)phenyl]acetate Methyl2-(Methylsulfonamido)phenylacetate methyl 2-(methylsulfonylamino)phenylacetate

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.07
TPSA
38.91

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1
Consensus LogP
1.51
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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