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CAS 12093-05-9 Tricarbonyl(cyclooctatetraene)iron molecular structure lightbox
CAS RN: 12093-05-9

Tricarbonyl(cyclooctatetraene)iron

  • Product code: SSC-022239
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 12093-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

12093-05-9 / cyclooctatetraene;formaldehyde;iron

Cyclooctatetraene Iron Tricarbonyl | MFCD00001755 | (Cyclooctatetraene)iron tricarbonyl

Standard CAS: 12093-05-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
12093-05-9
Multi CAS
Yes
Molecular Formula
C11H14FeO3
Molecular Weight
250.070000
Exact Mass
250.029230
SMILES
C=O.C=O.C=O.C\1=C\C=C/C=C\C=C1.[Fe]
InChI
InChI=1S/C8H8.3CH2O.Fe/c1-2-4-6-8-7-5-3-1;3*1-2;/h1-8H;3*1H2;/b2-1-,3-1?,4-2?,5-3-,6-4-,7-5?,8-6?,8-7-;;;;
InChIKey
VKMWLPMIRGHDAA-JGZYGLCTSA-N
Synonyms
Cyclooctatetraene Iron Tricarbonyl MFCD00001755 (Cyclooctatetraene)iron tricarbonyl Fe(cot)(CO)3 T1775

Computed Properties

Structural Parameters

Heavy atom count
15
H-bond acceptors
3
Molar refractivity
57.92
TPSA
51.21

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.67
Consensus LogP
1.6
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-3.06

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 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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