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CAS 1065214-95-0 R-3,3′-bis(3,5-diMethylphenyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate molecular structure lightbox
CAS RN: 1065214-95-0

R-3,3′-bis(3,5-diMethylphenyl)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate

Product Availability

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250204 100mg In stock Shanghai Inquiry
Batchno.20260213 1g Out of stock Inquiry
Batchno.20250829 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20250411 50mg In stock Shanghai Inquiry
  • Product code: SSC-008164
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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: ＞97%
  • 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 1065214-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1065214-95-0 / 10,16-bis(3,5-dimethylphenyl)-13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaene 13-oxide

(11bS)-2,6-Bis(3,5-dimethylphenyl)-4-hydroxy-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | MFCD27920530 | R-3,3'-bis(3,5-dimethylphenyl)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate

Standard CAS: 1065214-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1065214-95-0
Multi CAS
No
Molecular Formula
C36H37O4P
Molecular Weight
564.600000
Exact Mass
564.242947
SMILES
CC1=CC(=CC(=C1)C2=C3C(=C4CCCCC4=C2)C5=C6CCCCC6=CC(=C5OP(=O)(O3)O)C7=CC(=CC(=C7)C)C)C
InChI
InChI=1S/C36H37O4P/c1-21-13-22(2)16-27(15-21)31-19-25-9-5-7-11-29(25)33-34-30-12-8-6-10-26(30)20-32(28-17-23(3)14-24(4)18-28)36(34)40-41(37,38)39-35(31)33/h13-20H,5-12H2,1-4H3,(H,37,38)
InChIKey
PRNBXXKMCPBPMG-UHFFFAOYSA-N
Synonyms
(11bS)-2,6-Bis(3,5-dimethylphenyl)-4-hydroxy-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide MFCD27920530 R-3,3'-bis(3,5-dimethylphenyl)-5,5',6,6',7,7',8,8'-octahydro-1,1'-binaphthyl-2,2'-diyl hydrogenphosphate (11bR)-2,6-Bis(3,5-dimethylphenyl)-4-hydroxy-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide (11BR)-2,6-BIS(3,5-DIMETHYLPHENYL)-8,9,10,11,12,13,14,15-OCTAHYDRO-4-HYDROXY-4-OXIDE-DINAPHTHO[2,1-D:1',2'-F][1,3,2]DIOXAPHOSPHEPIN

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
166.06
TPSA
55.76

LogP / Solubility

WLOGP
9.55
MLOGP
8.45
XLogP3
9.8
Consensus LogP
9.27
Log S (ESOL)
-9.66
Class (ESOL)
Insoluble
Log S (Ali)
-11.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.5
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)
0.62

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
6

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