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CAS 863971-66-8 PNN molecular structure lightbox
CAS RN: 863971-66-8

PNN

  • Product code: SSC-195404
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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 863971-66-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

863971-66-8 / N-[[(6Z)-6-(ditert-butylphosphanylmethylidene)-1H-pyridin-2-yl]methyl]-N-ethylethanamine

Standard CAS: 863971-66-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
863971-66-8
Multi CAS
Yes
Molecular Formula
C19H35N2P
Molecular Weight
322.500000
Exact Mass
322.253786
InChI
InChI=1S/C19H35N2P/c1-9-21(10-2)14-16-12-11-13-17(20-16)15-22(18(3,4)5)19(6,7)8/h11-13H,9-10,14-15H2,1-8H3
InChIKey
MTBWGMDPQBSPGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Fraction Csp3
0.68
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
102.66
TPSA
15.27

LogP / Solubility

WLOGP
5.29
MLOGP
4.67
XLogP3
3.5
Consensus LogP
4.49
Log S (ESOL)
-4.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.75
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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