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CAS 2494-89-5 2-[(4-Aminophenyl)sulfonyl]ethyl hydrogen sulfate molecular structure lightbox
CAS RN: 2494-89-5

2-[(4-Aminophenyl)sulfonyl]ethyl hydrogen sulfate

  • Product code: SSC-120255
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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 2494-89-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2494-89-5 / 2-(4-aminophenyl)sulfonylethyl hydrogen sulfate

Standard CAS: 2494-89-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2494-89-5
Multi CAS
No
Molecular Formula
C8H11NO6S2
Molecular Weight
281.300000
Exact Mass
281.002779
SMILES
C1=CC(=CC=C1N)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C8H11NO6S2/c9-7-1-3-8(4-2-7)16(10,11)6-5-15-17(12,13)14/h1-4H,5-6,9H2,(H,12,13,14)
InChIKey
IALORYHODRVWKZ-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
60.41
TPSA
123.76

LogP / Solubility

WLOGP
-0.14
MLOGP
-0.11
XLogP3
-0.6
Consensus LogP
-0.28
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-4.53

Drug-likeness / Medicinal Chemistry

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

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