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CAS 887354-66-7 2,3′,4,4′-TETRAHYDRODEOXYBENZOIN molecular structure lightbox
CAS RN: 887354-66-7

2,3′,4,4′-TETRAHYDRODEOXYBENZOIN

  • Product code: SSC-200258
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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 887354-66-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

887354-66-7 / 1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)ethanone

Standard CAS: 887354-66-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
887354-66-7
Multi CAS
Yes
Molecular Formula
C14H12O5
Molecular Weight
260.240000
Exact Mass
260.068473
InChI
InChI=1S/C14H12O5/c15-9-2-3-10(13(18)7-9)12(17)5-8-1-4-11(16)14(19)6-8/h1-4,6-7,15-16,18-19H,5H2
InChIKey
HYSCQSOORVAXEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
4
Molar refractivity
67.58
TPSA
97.99

LogP / Solubility

WLOGP
1.93
MLOGP
1.71
XLogP3
2.3
Consensus LogP
1.98
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.32
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

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

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