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CAS 169751-10-4 Sulfo-N-succinimidyl 6-[3-(2-Pyridyldithio)propionamido] Hexanoate, Sodium Salt molecular structure lightbox
CAS RN: 169751-10-4

Sulfo-N-succinimidyl 6-[3-(2-Pyridyldithio)propionamido] Hexanoate, Sodium Salt

  • Product code: SSC-074350
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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: ≥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 169751-10-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

169751-10-4 / sodium 2,5-dioxo-1-[6-[3-(pyridin-2-yldisulfanyl)propanoylamino]hexanoyloxy]pyrrolidine-3-sulfonate

Standard CAS: 169751-10-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
169751-10-4
Multi CAS
No
Molecular Formula
C18H22N3NaO8S3
Molecular Weight
527.600000
Exact Mass
527.046672
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCCNC(=O)CCSSC2=CC=CC=N2)S(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C18H23N3O8S3.Na/c22-14(8-11-30-31-15-6-3-5-10-20-15)19-9-4-1-2-7-17(24)29-21-16(23)12-13(18(21)25)32(26,27)28;/h3,5-6,10,13H,1-2,4,7-9,11-12H2,(H,19,22)(H,26,27,28);/q;+1/p-1
InChIKey
ZAPNXDUFCQIHFS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
13
H-bond acceptors
11
H-bond donors
1
Molar refractivity
114.69
TPSA
162.87

LogP / Solubility

WLOGP
-1.98
MLOGP
-1.7
XLogP3
-1.98
Consensus LogP
-1.89
Log S (ESOL)
-1.14
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.01
Class (SILICOS-IT)
Poorly 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)
-7.34

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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