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CAS 1345628-08-1 (11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-anthracenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide molecular structure lightbox
CAS RN: 1345628-08-1

(11aR)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-anthracenyl-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin-5-oxide

  • Product code: SSC-042394
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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: 0.25g
  • 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 1345628-08-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1345628-08-1 / 1,10-di(anthracen-9-yl)-12-hydroxy-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide

Standard CAS: 1345628-08-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1345628-08-1
Multi CAS
No
Molecular Formula
C45H31O4P
Molecular Weight
666.700000
Exact Mass
666.195996
SMILES
C1CC23CCC4=C2C(=C(C=C4)C5=C6C=CC=CC6=CC7=CC=CC=C75)OP(=O)(OC8=C(C=CC1=C38)C9=C1C=CC=CC1=CC1=CC=CC=C19)O
InChI
InChI=1S/C45H31O4P/c46-50(47)48-43-37(39-33-13-5-1-9-29(33)25-30-10-2-6-14-34(30)39)19-17-27-21-23-45(41(27)43)24-22-28-18-20-38(44(49-50)42(28)45)40-35-15-7-3-11-31(35)26-32-12-4-8-16-36(32)40/h1-20,25-26H,21-24H2,(H,46,47)
InChIKey
WENXQTHVGGBQMN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
40
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
202.28
TPSA
55.76

LogP / Solubility

WLOGP
11.68
MLOGP
10.34
XLogP3
11.8
Consensus LogP
11.27
Log S (ESOL)
-11.79
Class (ESOL)
Insoluble
Log S (Ali)
-13.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.51

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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