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CAS 28860-33-5 1,4-ditosyl-1,4-diazepan-6-ol molecular structure lightbox
CAS RN: 28860-33-5

1,4-ditosyl-1,4-diazepan-6-ol

  • Product code: SSC-130694
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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: ≥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 28860-33-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

28860-33-5 / 1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazepan-6-ol

Standard CAS: 28860-33-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
28860-33-5
Multi CAS
No
Molecular Formula
C19H24N2O5S2
Molecular Weight
424.500000
Exact Mass
424.112664
InChI
InChI=1S/C19H24N2O5S2/c1-15-3-7-18(8-4-15)27(23,24)20-11-12-21(14-17(22)13-20)28(25,26)19-9-5-16(2)6-10-19/h3-10,17,22H,11-14H2,1-2H3
InChIKey
SCXJSBCHAPZLKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
105.88
TPSA
94.99

LogP / Solubility

WLOGP
1.36
MLOGP
1.22
XLogP3
1.8
Consensus LogP
1.46
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.34

Drug-likeness / Medicinal Chemistry

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

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