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CAS 161168-87-2 D-Idonic acid-1,4-lactone molecular structure lightbox
CAS RN: 161168-87-2

D-Idonic acid-1,4-lactone

  • Product code: SSC-068889
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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 161168-87-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

161168-87-2 / (3S,4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one

Standard CAS: 161168-87-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161168-87-2
Multi CAS
No
Molecular Formula
C6H10O6
Molecular Weight
178.140000
Exact Mass
178.047738
SMILES
C(C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O)O
InChI
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2/t2?,3-,4-,5+/m0/s1
InChIKey
SXZYCXMUPBBULW-VRUJNKQUSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
4
Molar refractivity
34.99
TPSA
107.22

LogP / Solubility

WLOGP
-3.01
MLOGP
-2.65
XLogP3
-2
Consensus LogP
-2.55
Log S (ESOL)
1.09
Class (ESOL)
Highly soluble
Log S (Ali)
1.15
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.44
Class (SILICOS-IT)
Highly 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)
-5.95

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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