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CAS 106058-85-9 3-ACETYL-1-(P-TOLYLSULFONYL)PYRROLE molecular structure lightbox
CAS RN: 106058-85-9

3-ACETYL-1-(P-TOLYLSULFONYL)PYRROLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: SSC-007710
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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: 1g
  • Available purity: ≥97%
  • 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 106058-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

106058-85-9 / 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]ethanone

1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one | 1-(1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl)ethan-1-one | RefChem:419566

Standard CAS: 106058-85-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
106058-85-9
Multi CAS
No
Molecular Formula
C13H13NO3S
Molecular Weight
263.310000
Exact Mass
263.061614
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)C
InChI
InChI=1S/C13H13NO3S/c1-10-3-5-13(6-4-10)18(16,17)14-8-7-12(9-14)11(2)15/h3-9H,1-2H3
InChIKey
NDOSNRLQNYYVKV-UHFFFAOYSA-N
Synonyms
1-[1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl]ethan-1-one 1-(1-(4-methylbenzenesulfonyl)-1H-pyrrol-3-yl)ethan-1-one RefChem:419566 671-380-9 1-(1-tosyl-1h-pyrrol-3-yl)ethanone

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
68.2
TPSA
56.14

LogP / Solubility

WLOGP
2.24
MLOGP
1.98
XLogP3
1.9
Consensus LogP
2.04
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): 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

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