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CAS 6450-57-3 1-(2-Mesitylene)-1,3-butanedione molecular structure lightbox
CAS RN: 6450-57-3

1-(2-Mesitylene)-1,3-butanedione

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-174258
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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: 25g
  • 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 6450-57-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Hong Kong Inquiry

6450-57-3 / 1-(2,4,6-trimethylphenyl)butane-1,3-dione

Standard CAS: 6450-57-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6450-57-3
Multi CAS
Yes
Molecular Formula
C13H16O2
Molecular Weight
204.260000
Exact Mass
204.115030
InChI
InChI=1S/C13H16O2/c1-8-5-9(2)13(10(3)6-8)12(15)7-11(4)14/h5-6H,7H2,1-4H3
InChIKey
MBZZDUHWYNESIY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
60.28
TPSA
34.14

LogP / Solubility

WLOGP
2.77
MLOGP
2.44
XLogP3
2.6
Consensus LogP
2.6
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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