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CAS 158665-27-1 SPACER-C 12 CEP molecular structure lightbox
CAS RN: 158665-27-1

SPACER-C 12 CEP

  • Product code: SSC-066927
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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 158665-27-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

158665-27-1 / 3-[12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

Standard CAS: 158665-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
158665-27-1
Multi CAS
No
Molecular Formula
C42H61N2O5P
Molecular Weight
704.900000
Exact Mass
704.431810
SMILES
CC(C)N(C(C)C)P(OCCCCCCCCCCCCOC(C1=CC=CC=C1)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC)OCCC#N
InChI
InChI=1S/C42H61N2O5P/c1-35(2)44(36(3)4)50(49-34-20-31-43)48-33-19-14-12-10-8-7-9-11-13-18-32-47-42(37-21-16-15-17-22-37,38-23-27-40(45-5)28-24-38)39-25-29-41(46-6)30-26-39/h15-17,21-30,35-36H,7-14,18-20,32-34H2,1-6H3
InChIKey
QZFCUJPRTWVAIA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
18
Fraction Csp3
0.55
Rotatable bonds
26
H-bond acceptors
7
Molar refractivity
205.6
TPSA
73.18

LogP / Solubility

WLOGP
11.21
MLOGP
9.92
XLogP3
10.7
Consensus LogP
10.61
Log S (ESOL)
-9.82
Class (ESOL)
Insoluble
Log S (Ali)
-13.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.66
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)
0.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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