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CAS 125464-42-8 3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid molecular structure lightbox
CAS RN: 125464-42-8

3-Amino-2-(4-chlorophenyl)propane-1-sulfonic acid

  • Product code: SSC-030199
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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 125464-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

125464-42-8 / 3-amino-2-(4-chlorophenyl)propane-1-sulfonic acid

Standard CAS: 125464-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125464-42-8
Multi CAS
No
Molecular Formula
C9H12ClNO3S
Molecular Weight
249.720000
Exact Mass
249.022642
SMILES
C1=CC(=CC=C1C(CN)CS(=O)(=O)O)Cl
InChI
InChI=1S/C9H12ClNO3S/c10-9-3-1-7(2-4-9)8(5-11)6-15(12,13)14/h1-4,8H,5-6,11H2,(H,12,13,14)
InChIKey
JYLNVJYYQQXNEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.66
TPSA
80.39

LogP / Solubility

WLOGP
1.27
MLOGP
1.12
XLogP3
-1.7
Consensus LogP
0.23
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
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)
-3.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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