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CAS 63656-27-9 METHYL 4-(1,1”-BIPHENYL-4-YL)-2,4-DIOXOBUTANOATE molecular structure lightbox
CAS RN: 63656-27-9

METHYL 4-(1,1”-BIPHENYL-4-YL)-2,4-DIOXOBUTANOATE

  • Product code: SSC-173378
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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 63656-27-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

63656-27-9 / methyl 4-hydroxy-2-oxo-4-(4-phenylphenyl)but-3-enoate

Standard CAS: 63656-27-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
63656-27-9
Multi CAS
Yes
Molecular Formula
C17H14O4
Molecular Weight
282.290000
Exact Mass
282.089209
InChI
InChI=1S/C17H14O4/c1-21-17(20)16(19)11-15(18)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKey
YDYQRPUOLGQGFI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.51
TPSA
63.6

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
3.7
Consensus LogP
3.11
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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