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CAS 882847-05-4 15-TRITYLMERCAPTO-4,7,10,13-TETRAOXAPENTADECANOIC ACID MONOHYDRATE molecular structure lightbox
CAS RN: 882847-05-4

15-TRITYLMERCAPTO-4,7,10,13-TETRAOXAPENTADECANOIC ACID MONOHYDRATE

  • Product code: SSC-198833
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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: ≥98%
  • 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 882847-05-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry

882847-05-4 / 3-[2-[2-[2-(2-tritylsulfanylethoxy)ethoxy]ethoxy]ethoxy]propanoic acid

Standard CAS: 882847-05-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
882847-05-4
Multi CAS
Yes
Molecular Formula
C30H36O6S
Molecular Weight
524.700000
Exact Mass
524.223260
InChI
InChI=1S/C30H36O6S.H2O/c31-29(32)16-17-33-18-19-34-20-21-35-22-23-36-24-25-37-30(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28;/h1-15H,16-25H2,(H,31,32);1H2
InChIKey
QACKFJOUHFJFAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.37
Rotatable bonds
19
H-bond acceptors
6
H-bond donors
1
Molar refractivity
147.19
TPSA
74.22

LogP / Solubility

WLOGP
5.25
MLOGP
4.66
XLogP3
4.5
Consensus LogP
4.8
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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