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CAS 15982-64-6 1,4-Bis(4-methoxyphenyl)butane-1,4-dione molecular structure lightbox
CAS RN: 15982-64-6

1,4-Bis(4-methoxyphenyl)butane-1,4-dione

  • Product code: SSC-067795
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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 15982-64-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

15982-64-6 / 1,4-bis(4-methoxyphenyl)butane-1,4-dione

Standard CAS: 15982-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15982-64-6
Multi CAS
No
Molecular Formula
C18H18O4
Molecular Weight
298.300000
Exact Mass
298.120509
SMILES
COC1=CC=C(C=C1)C(=O)CCC(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C18H18O4/c1-21-15-7-3-13(4-8-15)17(19)11-12-18(20)14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKey
FOLNMXLKUHNRFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
7
H-bond acceptors
4
Molar refractivity
83.88
TPSA
52.6

LogP / Solubility

WLOGP
3.55
MLOGP
3.14
XLogP3
2.8
Consensus LogP
3.16
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.39
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

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

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