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CAS 18498-01-6 [1,2-Bis(diphenyphosphino)ethane]dichlorocobalt(II) molecular structure lightbox
CAS RN: 18498-01-6

[1,2-Bis(diphenyphosphino)ethane]dichlorocobalt(II)

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  • Product code: starshine_CAS18498-01-6
  • Purity/Analytical Methods: >99.0%
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18498-01-6 / dichlorocobalt;2-diphenylphosphanylethyl(diphenyl)phosphane

Standard CAS: 18498-01-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18498-01-6
Multi CAS
No
Molecular Formula
C26H24Cl2CoP2
Molecular Weight
528.300000
Exact Mass
527.006224
SMILES
C1=CC=C(C=C1)P(CCP(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl[Co]Cl
InChI
InChI=1S/C26H24P2.2ClH.Co/c1-5-13-23(14-6-1)27(24-15-7-2-8-16-24)21-22-28(25-17-9-3-10-18-25)26-19-11-4-12-20-26;;;/h1-20H,21-22H2;2*1H;/q;;;+2/p-2
InChIKey
SYTWXWRJCLAZFP-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
7
Molar refractivity
139.58
TPSA
0.0000

LogP / Solubility

WLOGP
6.63
MLOGP
5.87
XLogP3
6.63
Consensus LogP
6.38
Log S (ESOL)
-7.4
Class (ESOL)
Insoluble
Log S (Ali)
-8.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.44
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.24

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
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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