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Pyridines
tert-Butyl 3-iodo-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
Pyridines
Pyrroles Amides Esters Iodides Other Aromatic Heterocycles Carbamates

[ CAS No. 877060-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 877060-48-5
Chemical Structure| 877060-48-5
Chemical Structure| 877060-48-5
Structure of 877060-48-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 877060-48-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 877060-48-5 ]

SDS Specification
Alternatived Products of [ 877060-48-5 ]

Product Details of [ 877060-48-5 ]

CAS No. :877060-48-5 MDL No. :MFCD08234845
Formula : C12H13IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZCUUSJHYRNBFJY-UHFFFAOYSA-N
M.W : 344.15 Pubchem ID :57355055
Synonyms :

Calculated chemistry of [ 877060-48-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 74.65
TPSA : 44.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.42
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.49
Consensus Log Po/w : 2.78

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0375 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (Ali) : -3.44
Solubility : 0.126 mg/ml ; 0.000367 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.9
Solubility : 0.0434 mg/ml ; 0.000126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.63

Safety of [ 877060-48-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 877060-48-5 ]

* 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.

  • Upstream synthesis route of [ 877060-48-5 ]
  • Downstream synthetic route of [ 877060-48-5 ]

[ 877060-48-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 877060-47-4 ]
  • [ 24424-99-5 ]
  • [ 877060-48-5 ]
Reference： [1] Synthesis, 2005, # 20, p. 3581 - 3588
[2] Organic and Biomolecular Chemistry, 2011, vol. 9, # 14, p. 5129 - 5136
  • 2
  • [ 271-34-1 ]
  • [ 877060-48-5 ]
Reference： [1] Synthesis, 2005, # 20, p. 3581 - 3588
[2] Organic and Biomolecular Chemistry, 2011, vol. 9, # 14, p. 5129 - 5136

Tags: 877060-48-5 synthesis path| 877060-48-5 SDS| 877060-48-5 COA| 877060-48-5 purity| 877060-48-5 application| 877060-48-5 NMR| 877060-48-5 COA| 877060-48-5 structure

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