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CAS 1801196-27-9 (11aR)-3,7-Bis(2,4,6-trimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin molecular structure lightbox
CAS RN: 1801196-27-9

(11aR)-3,7-Bis(2,4,6-trimethylphenyl)-10,11,12,13-tetrahydro-5-hydroxy-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin

  • Product code: SSC-080481
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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 1801196-27-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1801196-27-9 / 12-hydroxy-1,10-bis(2,4,6-trimethylphenyl)-4,5,6,7-tetrahydroiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocine 12-oxide

Standard CAS: 1801196-27-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801196-27-9
Multi CAS
No
Molecular Formula
C35H35O4P
Molecular Weight
550.600000
Exact Mass
550.227297
SMILES
CC1=CC(=C(C(=C1)C)C2=C3C4=C(CCC45CCC6=C5C(=C(C=C6)C7=C(C=C(C=C7C)C)C)OP(=O)(O3)O)C=C2)C
InChI
InChI=1S/C35H35O4P/c1-19-15-21(3)29(22(4)16-19)27-9-7-25-11-13-35-14-12-26-8-10-28(30-23(5)17-20(2)18-24(30)6)34(32(26)35)39-40(36,37)38-33(27)31(25)35/h7-10,15-18H,11-14H2,1-6H3,(H,36,37)
InChIKey
BLVLNTQNPBGCRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
160.68
TPSA
55.76

LogP / Solubility

WLOGP
8.92
MLOGP
7.89
XLogP3
9
Consensus LogP
8.6
Log S (ESOL)
-9.19
Class (ESOL)
Insoluble
Log S (Ali)
-10.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.88
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.26

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
7

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