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CAS 1421060-10-7 Carbonylchlorohydrido[bis(2-di-t-butylphosphinoethyl)amine]ruthenium(II) molecular structure lightbox
CAS RN: 1421060-10-7

Carbonylchlorohydrido[bis(2-di-t-butylphosphinoethyl)amine]ruthenium(II)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260608 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1421060-10-7
  • Purity/Analytical Methods: >99.0%
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1421060-10-7 / carbon monoxide;chloro(hydrido)ruthenium;2-ditert-butylphosphanyl-N-(2-ditert-butylphosphanylethyl)ethanamine

Standard CAS: 1421060-10-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421060-10-7
Multi CAS
No
Molecular Formula
C21H46ClNOP2Ru
Molecular Weight
527.100000
Exact Mass
527.178657
SMILES
CC(C)(C)P(CCNCCP(C(C)(C)C)C(C)(C)C)C(C)(C)C.[C-]#[O+].Cl[RuH]
InChI
InChI=1S/C20H45NP2.CO.ClH.Ru.H/c1-17(2,3)22(18(4,5)6)15-13-21-14-16-23(19(7,8)9)20(10,11)12;1-2;;;/h21H,13-16H2,1-12H3;;1H;;/q;;;+1;/p-1
InChIKey
ISDWBJDAOYEKGL-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.95
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
126.63
TPSA
31.93

LogP / Solubility

WLOGP
7.12
MLOGP
6.3
XLogP3
7.12
Consensus LogP
6.85
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-9.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
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)
-0.88

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
2.5

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