![CAS 1311164-69-8 Carbonylchlorohydrido[bis(2-di-i-propylphosphinoethyl)amine]ruthenium(II), min. 97% molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1311164-69-8.gif)
CAS RN: 1311164-69-8
Carbonylchlorohydrido[bis(2-di-i-propylphosphinoethyl)amine]ruthenium(II), min. 97%
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1311164-69-8
- Purity/Analytical Methods: >99.0%
1311164-69-8 / carbon monoxide;chloro(hydrido)ruthenium;2-di(propan-2-yl)phosphanyl-N-[2-di(propan-2-yl)phosphanylethyl]ethanamine
Basic Information
CAS
1311164-69-8
Multi CAS
No
Molecular Formula
C17H38ClNOP2Ru
Molecular Weight
471.000000
Exact Mass
471.116057
SMILES
CC(C)P(CCNCCP(C(C)C)C(C)C)C(C)C.[C-]#[O+].Cl[RuH]
InChI
InChI=1S/C16H37NP2.CO.ClH.Ru.H/c1-13(2)18(14(3)4)11-9-17-10-12-19(15(5)6)16(7)8;1-2;;;/h13-17H,9-12H2,1-8H3;;1H;;/q;;;+1;/p-1
InChIKey
AEKRFINIPYEROV-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Fraction Csp3
0.94
Rotatable bonds
10
H-bond acceptors
1
H-bond donors
1
Molar refractivity
108.17
TPSA
31.93
LogP / Solubility
WLOGP
5.56
MLOGP
4.92
XLogP3
5.56
Consensus LogP
5.35
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
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
Yes
Log Kp (skin permeation)
-1.65
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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