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CAS 118-47-8 1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone molecular structure lightbox
CAS RN: 118-47-8

1-(4′-Sulfophenyl)-3-carboxy-5-pyrazolone

  • Product code: SSC-017854
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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: ≥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 118-47-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

118-47-8 / 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Pyrazolone T | 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid | 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)-

Standard CAS: 118-47-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
118-47-8
Multi CAS
Yes
Molecular Formula
C10H8N2O6S
Molecular Weight
284.250000
Exact Mass
284.010307
SMILES
C1C(=NN(C1=O)C2=CC=C(C=C2)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C10H8N2O6S/c13-9-5-8(10(14)15)11-12(9)6-1-3-7(4-2-6)19(16,17)18/h1-4H,5H2,(H,14,15)(H,16,17,18)
InChIKey
TYCNXOAPQGVAQU-UHFFFAOYSA-N
Synonyms
Pyrazolone T 5-oxo-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid 1H-Pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-1-(4-sulfophenyl)- DTXSID5041273 EINECS 204-254-5

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.1
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.43
TPSA
124.34

LogP / Solubility

WLOGP
0.11
MLOGP
0.11
XLogP3
-0.3
Consensus LogP
-0.03
Log S (ESOL)
-1.71
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.96
Class (SILICOS-IT)
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)
-4.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (26%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (67.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501

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