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CAS 78957-85-4 A-3 HYDROCHLORIDE molecular structure lightbox
CAS RN: 78957-85-4

A-3 HYDROCHLORIDE

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7 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251214 100mg Out of stock Inquiry
Batchno.20251227 10mg Out of stock Inquiry
Batchno.20260510 1mg Out of stock Inquiry
Batchno.20250225 25mg Out of stock Inquiry
Batchno.20260602 50mg Out of stock Inquiry
Batchno.20250801 5mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250127 10mg In stock Shanghai Inquiry
  • Product code: starshine_CAS78957-85-4
  • Purity/Analytical Methods: >99.0%
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78957-85-4 / 2-[(5-chloronaphthalen-1-yl)sulfonylamino]ethylazanium chloride

Standard CAS: 78957-85-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
78957-85-4
Multi CAS
Yes
Molecular Formula
C12H14CL2N2O2S
Molecular Weight
321.200000
Exact Mass
320.015304
InChI
InChI=1S/C12H13ClN2O2S.ClH/c13-11-5-1-4-10-9(11)3-2-6-12(10)18(16,17)15-8-7-14;/h1-6,15H,7-8,14H2;1H
InChIKey
VWAGIWCLJAQLAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.9
TPSA
73.81

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.73
XLogP3
-1.98
Consensus LogP
-1.9
Log S (ESOL)
-0.71
Class (ESOL)
Very soluble
Log S (Ali)
-0.76
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.58
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-6.09

Drug-likeness / Medicinal Chemistry

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

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