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CAS 808-12-8 1,2-Bis(4-methylphenyl)-1,2-diphenyl-1,2-ethanediol molecular structure lightbox
CAS RN: 808-12-8

1,2-Bis(4-methylphenyl)-1,2-diphenyl-1,2-ethanediol

  • Product code: SSC-189447
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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: ≥96%
  • 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 808-12-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥96% 0 Out of Stock Shanghai Inquiry

808-12-8 / 1,2-bis(4-methylphenyl)-1,2-diphenylethane-1,2-diol

Standard CAS: 808-12-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
808-12-8
Multi CAS
No
Molecular Formula
C28H26O2
Molecular Weight
394.500000
Exact Mass
394.193280
InChI
InChI=1S/C28H26O2/c1-21-13-17-25(18-14-21)27(29,23-9-5-3-6-10-23)28(30,24-11-7-4-8-12-24)26-19-15-22(2)16-20-26/h3-20,29-30H,1-2H3
InChIKey
YOCSNHRJFCUGEU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
2
Molar refractivity
121.24
TPSA
40.46

LogP / Solubility

WLOGP
5.48
MLOGP
4.84
XLogP3
5.6
Consensus LogP
5.31
Log S (ESOL)
-6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.37
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
Yes
Log Kp (skin permeation)
-1.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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