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[ CAS No. 1015609-75-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1015609-75-2
Chemical Structure| 1015609-75-2
Chemical Structure| 1015609-75-2
Structure of 1015609-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1015609-75-2 ]

CAS No. :1015609-75-2 MDL No. :MFCD09859119
Formula : C7H5IN2 Boiling Point : -
Linear Structure Formula :- InChI Key :XILKNEZBBWEDEH-UHFFFAOYSA-N
M.W : 244.03 Pubchem ID :24229269
Synonyms :

Calculated chemistry of [ 1015609-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.81
TPSA : 28.68 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.72
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.193 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (Ali) : -1.94
Solubility : 2.81 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0331 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 1015609-75-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1015609-75-2 ]

* 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 [ 1015609-75-2 ]

[ 1015609-75-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1258430-82-8 ]
  • [ 1015609-75-2 ]
  • [ 1258430-32-8 ]
YieldReaction ConditionsOperation in experiment
66% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,1-dichloroethane; water; at 110.0℃; for 2.0h;Inert atmosphere; Microwave irradiation; Sealed vial; 59. Compound 59: l'-Cyclobutyl-5-(lH-pyrrolo[3,2-b]pyridin-6-yl)- 3H-spiro[benzofuran-2,4'-piperidine][00361] A microwave vial was charged with intermediate 1-7 (100 mg, 0.27 mmol, 1.0 eq), 6-iodo-lH-pyrrolo[3,2-b]pyridine (66 mg, 0.27 mmol, 1.0 eq), Pd(PPh3 )4 (31 mg, 0.027 mmol, 0.1 eq), dimethoxyethane (3 mL) and aqueous sodium carbonate (1 mL, 2.0 M in water). The vial was sealed, evacuated and purged three times with nitrogen. The reaction mixture was heated under microwave irradiation at 1100C for 2 hrs, and the solids were removed by filtration and washed with ethyl acetate. Water was added, and the crude reaction mixture was extracted with ethyl acetate. The combined organic layers were washed with water and brine, and dried with sodium sulfate. The solids were removed by filtration, the filtrate was concentrated and the residue was purified by preparative TLC to give compound 59 (64mg, 66%). 1H NMR (400 MHz, CD3OD) delta: 8.75 (s, IH), 8.69 (s, IH), 8.09 (s, IH), 7.51-7.63 (m, 2H), 6.82-6.96 (m, 2H), 3.71-3.82 (m, IH), 3.42-3.60 (m, 2H), 3.05-3.26 (m, 4H), 2.30-2.46 (m, 4H), 2.14- 2.30 (m, 4H), 1.77-1.96 (m, 2H). MS (ESI): m/z 360.2 (M+H+).
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