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CAS 1049726-96-6 2′-DICYCLOHEXYLPHOSPHINO-2,6-DIMETHOXY-3-SULFONATO-1,1′-BIPHENYL HYDRATE SODIUM SALT molecular structure lightbox
CAS RN: 1049726-96-6

2′-DICYCLOHEXYLPHOSPHINO-2,6-DIMETHOXY-3-SULFONATO-1,1′-BIPHENYL HYDRATE SODIUM SALT

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250627 100mg / 500mg / 1g / 5g / 25g / 100g Confirm by inquiry Shanghai, Shandong 5-7 business days Inquiry
  • Product code: SSC-006716
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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: 5g
  • 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 1049726-96-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1049726-96-6 / sodium;3-(2-dicyclohexylphosphanylphenyl)-2,4-dimethoxybenzenesulfonate;hydrate

DTXSID40635658 | Sodium 2'-(dicyclohexylphosphanyl)-2,6-dimethoxy(1,1'-biphenyl)-3-sulfonate--water (1/1/1) | Sodium 2'-(dicyclohexylphosphanyl)-2,6-dimethoxy[1,1'-biphenyl]-3-sulfonate--water (1/1/1)

Standard CAS: 1049726-96-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1049726-96-6
Multi CAS
Yes
Molecular Formula
C26H36NaO6PS
Molecular Weight
530.600000
Exact Mass
530.186791
SMILES
COC1=C(C(=C(C=C1)S(=O)(=O)[O-])OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.O.[Na+]
InChI
InChI=1S/C26H35O5PS.Na.H2O/c1-30-22-17-18-24(33(27,28)29)26(31-2)25(22)21-15-9-10-16-23(21)32(19-11-5-3-6-12-19)20-13-7-4-8-14-20;;/h9-10,15-20H,3-8,11-14H2,1-2H3,(H,27,28,29);;1H2/q;+1;/p-1
InChIKey
MAPQBSXKBDVINV-UHFFFAOYSA-M
Synonyms
DTXSID40635658 Sodium 2'-(dicyclohexylphosphanyl)-2,6-dimethoxy(1,1'-biphenyl)-3-sulfonate--water (1/1/1) Sodium 2'-(dicyclohexylphosphanyl)-2,6-dimethoxy[1,1'-biphenyl]-3-sulfonate--water (1/1/1) RefChem:1098636 DTXCID90586409

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
136.86
TPSA
107.16

LogP / Solubility

WLOGP
2.23
MLOGP
2
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.38

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
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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