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CAS 1894192-04-1 3,5-dimethyl-1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)piperidine molecular structure lightbox
CAS RN: 1894192-04-1

3,5-dimethyl-1-((11bR)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)piperidine

  • Product code: SSC-088555
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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: 0.1g, 0.25g, 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 1894192-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1894192-04-1 / 1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yl)-3,5-dimethylpiperidine

Standard CAS: 1894192-04-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1894192-04-1
Multi CAS
No
Molecular Formula
C27H34NO2P
Molecular Weight
435.500000
Exact Mass
435.232716
SMILES
CC1CC(CN(C1)P2OC3=C(C4=C(CCCC4)C=C3)C5=C(O2)C=CC6=C5CCCC6)C
InChI
InChI=1S/C27H34NO2P/c1-18-15-19(2)17-28(16-18)31-29-24-13-11-20-7-3-5-9-22(20)26(24)27-23-10-6-4-8-21(23)12-14-25(27)30-31/h11-14,18-19H,3-10,15-17H2,1-2H3
InChIKey
JOLANTYNOGRVTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
15
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
130.5
TPSA
29.52

LogP / Solubility

WLOGP
7.66
MLOGP
6.77
XLogP3
8.1
Consensus LogP
7.51
Log S (ESOL)
-7.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.97
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5

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