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CAS 847500-51-0 1,3-bis(2-methylphenyl)propane-1,3-dione molecular structure lightbox
CAS RN: 847500-51-0

1,3-bis(2-methylphenyl)propane-1,3-dione

  • Product code: SSC-192315
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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: 5g
  • 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 847500-51-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

847500-51-0 / 1,3-bis(2-methylphenyl)propane-1,3-dione

Standard CAS: 847500-51-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
847500-51-0
Multi CAS
Yes
Molecular Formula
C17H16O2
Molecular Weight
252.310000
Exact Mass
252.115030
InChI
InChI=1S/C17H16O2/c1-12-7-3-5-9-14(12)16(18)11-17(19)15-10-6-4-8-13(15)2/h3-10H,11H2,1-2H3
InChIKey
ATKAXTJKEOYCOI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
75.64
TPSA
34.14

LogP / Solubility

WLOGP
3.76
MLOGP
3.31
XLogP3
3.8
Consensus LogP
3.62
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59

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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