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CAS 80904-75-2 4-HydroxyMethyl-5H-furan-2-one molecular structure lightbox
CAS RN: 80904-75-2

4-HydroxyMethyl-5H-furan-2-one

  • Product code: SSC-189531
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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 80904-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

80904-75-2 / 3-(hydroxymethyl)-2H-furan-5-one

Standard CAS: 80904-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
80904-75-2
Multi CAS
No
Molecular Formula
C5H6O3
Molecular Weight
114.100000
Exact Mass
114.031694
InChI
InChI=1S/C5H6O3/c6-2-4-1-5(7)8-3-4/h1,6H,2-3H2
InChIKey
CHSMEYAHRFTDFX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
26.13
TPSA
46.53

LogP / Solubility

WLOGP
-0.54
MLOGP
-0.48
XLogP3
-1.1
Consensus LogP
-0.71
Log S (ESOL)
-0.14
Class (ESOL)
Very soluble
Log S (Ali)
-0.11
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.08
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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