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CAS 182004-65-5 KB-R 7943 molecular structure lightbox
CAS RN: 182004-65-5

KB-R 7943

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 10mg / 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-082764
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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: 0.25g
  • 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 182004-65-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry

182004-65-5 / methanesulfonic acid;2-[4-[(4-nitrophenyl)methoxy]phenyl]ethyl carbamimidothioate

Standard CAS: 182004-65-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
182004-65-5
Multi CAS
No
Molecular Formula
C17H21N3O6S2
Molecular Weight
427.500000
Exact Mass
427.087178
SMILES
CS(=O)(=O)O.C1=CC(=CC=C1CCSC(=N)N)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O3S.CH4O3S/c17-16(18)23-10-9-12-3-7-15(8-4-12)22-11-13-1-5-14(6-2-13)19(20)21;1-5(2,3)4/h1-8H,9-11H2,(H3,17,18);1H3,(H,2,3,4)
InChIKey
WGIKEBHIKKWJLG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
109.42
TPSA
156.61

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
2.85
Consensus LogP
2.74
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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