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CAS 494227-38-2 (S)-1-DICYCLOHEXYLPHOSPHINO-2-[(R)–(DIMETHYLAMINO)-2-(DICYCLOHEXYLPHOSPH molecular structure lightbox
CAS RN: 494227-38-2

(S)-1-DICYCLOHEXYLPHOSPHINO-2-[(R)–(DIMETHYLAMINO)-2-(DICYCLOHEXYLPHOSPH

  • Product code: SSC-155689
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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 494227-38-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

494227-38-2 / cyclopentane;(1S)-1-(2-dicyclohexylphosphanylcyclopentyl)-1-(2-dicyclohexylphosphanylphenyl)-N,N-dimethylmethanamine;iron

Standard CAS: 494227-38-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
494227-38-2
Multi CAS
No
Molecular Formula
C43H73FENP2
Molecular Weight
721.800000
Exact Mass
721.456761
InChI
InChI=1S/C38H63NP2.C5H10.Fe/c1-39(2)38(35-27-17-29-37(35)41(32-22-11-5-12-23-32)33-24-13-6-14-25-33)34-26-15-16-28-36(34)40(30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-2-4-5-3-1;/h15-16,26,28,30-33,35,37-38H,3-14,17-25,27,29H2,1-2H3;1-5H2;/t35?,37?,38-;;/m1../s1
InChIKey
GQDMYYKIXBWWGW-UJGURTASSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
6
Fraction Csp3
0.86
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
208.05
TPSA
3.24

LogP / Solubility

WLOGP
13.33
MLOGP
11.79
XLogP3
13.33
Consensus LogP
12.82
Log S (ESOL)
-12.21
Class (ESOL)
Insoluble
Log S (Ali)
-15.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.34

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
7.5

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