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CAS 94659-47-9 “Amoxicillin Diketopiperazine(Mixture of Diastereomers)” molecular structure lightbox
CAS RN: 94659-47-9

“Amoxicillin Diketopiperazine(Mixture of Diastereomers)”

  • Product code: SSC-209794
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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: 0.1g
  • 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 94659-47-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

94659-47-9 / 2-[5-(4-hydroxyphenyl)-3,6-dioxopiperazin-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

Standard CAS: 94659-47-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
94659-47-9
Multi CAS
Yes
Molecular Formula
C16H19N3O5S
Molecular Weight
365.400000
Exact Mass
365.104542
InChI
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-14(25-16)10-13(22)17-9(12(21)18-10)7-3-5-8(20)6-4-7/h3-6,9-11,14,19-20H,1-2H3,(H,17,22)(H,18,21)(H,23,24)
InChIKey
IIZCCQJEPBWGJU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
5
Molar refractivity
90.94
TPSA
127.76

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.03
XLogP3
-1.8
Consensus LogP
-0.63
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.35
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

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