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CAS 12125-77-8 CYCLOHEPTATRIENE MOLYBDENUM TRICARBONYL molecular structure lightbox
CAS RN: 12125-77-8

CYCLOHEPTATRIENE MOLYBDENUM TRICARBONYL

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  • Product code: starshine_CAS12125-77-8
  • Purity/Analytical Methods: >99.0%
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12125-77-8 / carbon monoxide;cyclohepta-1,3,5-triene;molybdenum

Tricarbonyl[(1,2,3,4,5,6-eta)-1,3,5-cycloheptatriene]molybdenum | Tricarbonyl((1,2,3,4,5,6-eta)-1,3,5-cycloheptatriene)molybdenum | RefChem:899166

Standard CAS: 12125-77-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12125-77-8
Multi CAS
Yes
Molecular Formula
C10H8MoO3
Molecular Weight
272.120000
Exact Mass
273.952748
SMILES
[C-]#[O+].[C-]#[O+].[C-]#[O+].C1C=CC=CC=C1.[Mo]
InChI
InChI=1S/C7H8.3CO.Mo/c1-2-4-6-7-5-3-1;3*1-2;/h1-6H,7H2;;;;
InChIKey
WQAVHVQYKSYTII-UHFFFAOYSA-N
Synonyms
Tricarbonyl[(1,2,3,4,5,6-eta)-1,3,5-cycloheptatriene]molybdenum Tricarbonyl((1,2,3,4,5,6-eta)-1,3,5-cycloheptatriene)molybdenum RefChem:899166 Cycloheptatriene molybdenum tricarbonyl Cycloheptatrienemolybdenumtricarbonyl

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.1
H-bond acceptors
3
Molar refractivity
43.83
TPSA
59.7

LogP / Solubility

WLOGP
1.94
MLOGP
1.72
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.04
Class (SILICOS-IT)
Poorly 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

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (90.7%): 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 (90.7%): 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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