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CAS 6815-38-9 3-deoxy-glycero-pentos-2-ulose molecular structure lightbox
CAS RN: 6815-38-9

3-deoxy-glycero-pentos-2-ulose

  • Product code: SSC-177884
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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 6815-38-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

6815-38-9 / 4,5-dihydroxy-2-oxopentanal

Standard CAS: 6815-38-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6815-38-9
Multi CAS
Yes
Molecular Formula
C5H8O4
Molecular Weight
132.110000
Exact Mass
132.042259
InChI
InChI=1S/C5H8O4/c6-2-4(8)1-5(9)3-7/h2,5,7,9H,1,3H2
InChIKey
QFNWRVAZZYFNCF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
28.78
TPSA
74.6

LogP / Solubility

WLOGP
-1.5
MLOGP
-1.33
XLogP3
-1.8
Consensus LogP
-1.54
Log S (ESOL)
0.55
Class (ESOL)
Highly soluble
Log S (Ali)
0.44
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.25
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)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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