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[ CAS No. 12112-67-3 ] {[proInfo.proName]}

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Chemical Structure| 12112-67-3
Chemical Structure| 12112-67-3
Structure of 12112-67-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 12112-67-3 ]

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Product Details of [ 12112-67-3 ]

CAS No. :12112-67-3 MDL No. :MFCD00012414
Formula : C16H24Cl2Ir2 Boiling Point : No data available
Linear Structure Formula :[(Ir(Cl)(C8H12))2] InChI Key :SHZHQWGWORCBJK-MIXQCLKLSA-L
M.W : 671.70 Pubchem ID :6436381
Synonyms :
Chemical Name :Chloro(1,5-cyclooctadiene)iridium(I) dimer

Calculated chemistry of [ 12112-67-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 86.72
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.48
Log Po/w (WLOGP) : 6.72
Log Po/w (MLOGP) : 5.17
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 4.53

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.35
Solubility : 0.000000302 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (Ali) : -8.35
Solubility : 0.00000299 mg/ml ; 0.0000000045 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -1.1
Solubility : 53.0 mg/ml ; 0.0789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.76

Safety of [ 12112-67-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 12112-67-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 12112-67-3 ]

[ 12112-67-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 12112-67-3 ]
  • [ 28625-02-7 ]
  • [ 1569-16-0 ]
  • diiridium(I)(CO)4bis(μ1-2-methyl-1,8-naphthyridine)(BF4)2 [ No CAS ]
  • 2
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 210169-54-3 ]
  • [ 153775-42-9 ]
  • [ 1208092-27-6 ]
  • 3
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 185913-97-7 ]
  • [ 153775-42-9 ]
  • (allyl)((Cl(MeO)(C6H2)PPh2)2)Ir(O2N(CN)(C6H2)COO) [ No CAS ]
  • 4
  • (S)-((4,4’-bi-1,3-benzodioxole)-5,5’-diyl)bis(diphenylphosphine) [ No CAS ]
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 153775-42-9 ]
  • C55H39IrN2O4P2 [ No CAS ]
  • 5
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 153775-42-9 ]
  • (R)-segphos [ No CAS ]
  • [(R)-(+)-5,5'-bis(diphenylphosphino)-4,4'-bi-1,3-benzodioxole][4-cyano-3-nitrobenzenecarboxylato] [1,2,3-eta-2-propenyl Ir(III)] [ No CAS ]
  • 6
  • (R)-(+)-(4,4'-bi-1,3-benzodioxole)-5,5'-diylbis(di(3,5-dimethylphenyl)phosphine) [ No CAS ]
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 153775-42-9 ]
  • [ 1613234-46-0 ]
  • 7
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 153775-42-9 ]
  • [ 76144-87-1 ]
  • [ 1346158-92-6 ]
  • 8
  • [ 12112-67-3 ]
  • [ 591-87-7 ]
  • [ 153775-42-9 ]
  • [ 99646-28-3 ]
  • [ 1613234-48-2 ]
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