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[ CAS No. 40400-15-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40400-15-5
Chemical Structure| 40400-15-5
Structure of 40400-15-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40400-15-5 ]

CAS No. :40400-15-5 MDL No. :MFCD00040888
Formula : C8H6IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :FPSGTRJUQLYLHE-UHFFFAOYSA-N
M.W : 243.04 Pubchem ID :4402282
Synonyms :

Calculated chemistry of [ 40400-15-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.68
TPSA : 23.79 ?2

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 2.52
Log Po/w (WLOGP) : 2.36
Log Po/w (MLOGP) : 2.67
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.31
Solubility : 0.118 mg/ml ; 0.000487 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.525 mg/ml ; 0.00216 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.84
Solubility : 0.0348 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 40400-15-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40400-15-5 ]

* 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.

  • Downstream synthetic route of [ 40400-15-5 ]

[ 40400-15-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3314-30-5 ]
  • [ 40400-15-5 ]
  • [ 60987-27-1 ]
YieldReaction ConditionsOperation in experiment
33% With potassium phosphate; In dimethyl sulfoxide; at 130℃; for 24h;Inert atmosphere; General procedure: A flask was equipped with a magnetic stir bar and charged with 1Hpyrrole-2-carbaldehyde (2a; 19.0 mg, 0.2 mmol, 1.0 equiv), 2-bromophenylacetonitrile(1a; 39.2 mg, 0.2 mmol, 1.0 equiv), and K3PO4(63.6 mg, 0.3 mmol, 1.5 equiv). The flask was evacuated and filledwith N2, and then anhydrous DMSO (2.0 mL) was introduced via a syringe.The flask was heated in a 130 °C oil bath for 24 h, at which timeTLC analysis [petroleum ether (bp 60?90 °C)?EtOAc, 10:1] indicatedcomplete consumption of 2a and 1a. The reaction mixture was cooledto r.t. and added to a sat. solution of NaCl (20 mL) and extracted withEtOAc (3 × 10 mL). The combined organic layers were dried (Na2SO4)and filtered. The filtrate was concentrated, and the residue was purified by column chromatography on SiO2 [petroleum ether (bp 60?90°C)?EtOAc, 10:1 to 30:1] to give 3ai; Yield: 19.9 mg (41percent); tan solid; mp 251.7?252.8 °C.
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