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CAS 5027-32-7 3,4-Diacetyl-2,5-hexanedione molecular structure lightbox
CAS RN: 5027-32-7

3,4-Diacetyl-2,5-hexanedione

  • Product code: SSC-156712
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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: ≥98%
  • 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 5027-32-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥98% 0 Out of Stock Shanghai Inquiry

5027-32-7 / 3,4-diacetylhexane-2,5-dione

Standard CAS: 5027-32-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5027-32-7
Multi CAS
Yes
Molecular Formula
C10H14O4
Molecular Weight
198.220000
Exact Mass
198.089209
InChI
InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3
InChIKey
CSKRBHOAJUMOKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.6
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
49.7
TPSA
68.28

LogP / Solubility

WLOGP
0.57
MLOGP
0.51
XLogP3
-0.6
Consensus LogP
0.16
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.52

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
1.5

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