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CAS 12079-73-1 CYCLOPENTADIENYLRHENIUM TRICARBONYL molecular structure lightbox
CAS RN: 12079-73-1

CYCLOPENTADIENYLRHENIUM TRICARBONYL

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  • Purity/Analytical Methods: >99.0%
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12079-73-1 / CYCLOPENTADIENYLRHENIUM TRICARBONYL

Cyclopentadienylrhenium tricarbonyl | RefChem:580940 | 677-888-7

Standard CAS: 12079-73-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12079-73-1
Multi CAS
Yes
Molecular Formula
C8H5O3Re
Molecular Weight
335.330000
Exact Mass
335.979621
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].C1=C[CH]C=C1.[Re]
InChI
InChI=1S/C5H5.3CO.Re/c1-2-4-5-3-1;3*1-2;/h1-5H;;;;
InChIKey
CMNHOYLCNXAAGB-UHFFFAOYSA-N
Synonyms
Cyclopentadienylrhenium tricarbonyl RefChem:580940 677-888-7 Rhenium, tricarbonyl(eta5-2,4-cyclopentadien-1-yl)- carbon monoxide;cyclopentane;rhenium

Computed Properties

Structural Parameters

Heavy atom count
12
H-bond acceptors
3
Molar refractivity
34.37
TPSA
59.7

LogP / Solubility

WLOGP
1.2
MLOGP
1.07
XLogP3
1.2
Consensus LogP
1.16
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.84
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (80%): Toxic if swallowed [Danger Acute toxicity, oral] 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, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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