[email protected]
CAS 255884-98-1 (S)-(+)-[(R)-2-DIPHENYLPHOSPHINOFERROCENYL](N,N-DIMETHYLAMINO)(2-DIPHENYLPHOSPHINOPHENYL)METHANE molecular structure lightbox
CAS RN: 255884-98-1

(S)-(+)-[(R)-2-DIPHENYLPHOSPHINOFERROCENYL](N,N-DIMETHYLAMINO)(2-DIPHENYLPHOSPHINOPHENYL)METHANE

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260427 10mg / 50mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS255884-98-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

255884-98-1 / carbanide;cyclopentane;1-(2-diphenylphosphanylcyclopentyl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron(2+)

Standard CAS: 255884-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255884-98-1
Multi CAS
No
Molecular Formula
C45H55FeNP2
Molecular Weight
727.700000
Exact Mass
727.315910
SMILES
[CH3-].[CH3-].CN(C)C(C1CCCC1P(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4P(C5=CC=CC=C5)C6=CC=CC=C6.C1CCCC1.[Fe+2]
InChI
InChI=1S/C38H39NP2.C5H10.2CH3.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;;;/h3-16,18-26,28,35,37-38H,17,27,29H2,1-2H3;1-5H2;2*1H3;/q;;2*-1;+2
InChIKey
ZQUPVKJDNUTBTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
30
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
1
Molar refractivity
217.69
TPSA
3.24

LogP / Solubility

WLOGP
10.2
MLOGP
9.04
XLogP3
10.2
Consensus LogP
9.81
Log S (ESOL)
-10.64
Class (ESOL)
Insoluble
Log S (Ali)
-12.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.93
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)
0.08

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

Customers Also Viewed

Get In Touch

Contact Us