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CAS 1562581-18-3 (2S,3S,4aR,8aR)-2,3-Bis[2-(diphenylphosphino)phenyl]-1,4-dimethyldecahydroquinoxaline molecular structure lightbox
CAS RN: 1562581-18-3

(2S,3S,4aR,8aR)-2,3-Bis[2-(diphenylphosphino)phenyl]-1,4-dimethyldecahydroquinoxaline

  • Product code: SSC-065295
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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: 0.5g
  • 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 1562581-18-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.5g ≥95% 0 Out of Stock Hong Kong Inquiry

1562581-18-3 / [2-[(2S,3S,4aR,8aR)-3-(2-diphenylphosphanylphenyl)-1,4-dimethyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]phenyl]-diphenylphosphane

Standard CAS: 1562581-18-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1562581-18-3
Multi CAS
No
Molecular Formula
C46H46N2P2
Molecular Weight
688.800000
Exact Mass
688.313623
SMILES
CN1[C@@H]2CCCC[C@H]2N([C@H]([C@@H]1C3=CC=CC=C3P(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6P(C7=CC=CC=C7)C8=CC=CC=C8)C
InChI
InChI=1S/C46H46N2P2/c1-47-41-31-17-18-32-42(41)48(2)46(40-30-16-20-34-44(40)50(37-25-11-5-12-26-37)38-27-13-6-14-28-38)45(47)39-29-15-19-33-43(39)49(35-21-7-3-8-22-35)36-23-9-4-10-24-36/h3-16,19-30,33-34,41-42,45-46H,17-18,31-32H2,1-2H3/t41-,42-,45+,46+/m1/s1
InChIKey
GLAGDVXPTFPLAJ-KTKZDIBBSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
36
Fraction Csp3
0.22
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
217.35
TPSA
6.48

LogP / Solubility

WLOGP
8.17
MLOGP
7.25
XLogP3
9.8
Consensus LogP
8.41
Log S (ESOL)
-9.27
Class (ESOL)
Insoluble
Log S (Ali)
-11.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.88
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.12

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
8.5

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