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CAS 6477-29-8 1,3-Dimesityl-1,3-propanedione molecular structure lightbox
CAS RN: 6477-29-8

1,3-Dimesityl-1,3-propanedione

  • Product code: SSC-174439
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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: 0.25g, 1g, 5g, 10g
  • Available purity: ≥97%
  • 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 6477-29-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Hong Kong Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Hong Kong Inquiry

6477-29-8 / 1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione

Standard CAS: 6477-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6477-29-8
Multi CAS
Yes
Molecular Formula
C21H24O2
Molecular Weight
308.400000
Exact Mass
308.177630
InChI
InChI=1S/C21H24O2/c1-12-7-14(3)20(15(4)8-12)18(22)11-19(23)21-16(5)9-13(2)10-17(21)6/h7-10H,11H2,1-6H3
InChIKey
LLHVNYNCXKORFA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
94.58
TPSA
34.14

LogP / Solubility

WLOGP
4.99
MLOGP
4.41
XLogP3
5.3
Consensus LogP
4.9
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.69
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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