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CAS 12261-30-2 CYCLOPENTADIENYL(TRIETHYLPHOSPHINE)COPPER (I) molecular structure lightbox
CAS RN: 12261-30-2

CYCLOPENTADIENYL(TRIETHYLPHOSPHINE)COPPER (I)

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Batchno.20250211 1g Out of stock Inquiry
Batchno.20260205 5g Out of stock Inquiry
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  • Product code: starshine_CAS12261-30-2
  • Purity/Analytical Methods: >99.0%
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12261-30-2 / copper(1+);cyclopenta-1,3-diene;triethylphosphane

Standard CAS: 12261-30-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12261-30-2
Multi CAS
No
Molecular Formula
C11H20CuP
Molecular Weight
246.800000
Exact Mass
246.059860
SMILES
CCP(CC)CC.[CH-]1C=CC=C1.[Cu+]
InChI
InChI=1S/C6H15P.C5H5.Cu/c1-4-7(5-2)6-3;1-2-4-5-3-1;/h4-6H2,1-3H3;1-5H;/q;-1;+1
InChIKey
HFLGHHCQULGGMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
60.58
TPSA
0.0000

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
3.93
Consensus LogP
3.77
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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