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[ CAS No. 101831-71-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 101831-71-4
Chemical Structure| 101831-71-4
Structure of 101831-71-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 101831-71-4 ]

CAS No. :101831-71-4 MDL No. :MFCD01719136
Formula : C11H12ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :VKJFRESIRBDHEZ-UHFFFAOYSA-N
M.W :221.69 Pubchem ID :58925
Synonyms :

Calculated chemistry of [ 101831-71-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 62.46
TPSA : 65.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.01
Solubility : 0.215 mg/ml ; 0.00097 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0929 mg/ml ; 0.000419 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0335 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 101831-71-4 ]

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 [ 101831-71-4 ]

* 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 [ 101831-71-4 ]

[ 101831-71-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 29882-07-3 ]
  • [ 2863-98-1 ]
  • 3-(2-aminoethyl)-5-cyano-1H-indole hydrochloride [ No CAS ]
  • 2
  • [ 24424-99-5 ]
  • [ 101831-71-4 ]
  • [ 144035-34-7 ]
YieldReaction ConditionsOperation in experiment
With triethylamine In dichloromethane 1.) -10 deg C, 30 min, 2.) RT, 3 h;
  • 3
  • [ 50-00-0 ]
  • [ 101831-71-4 ]
  • [ 17380-42-6 ]
YieldReaction ConditionsOperation in experiment
With sodium methylate; sodium cyanoborohydride; acetic acid In methanol; water for 3.5h;
  • 4
  • [ 101831-71-4 ]
  • [ 144035-35-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Et3N / CH2Cl2 / 1.) -10 deg C, 30 min, 2.) RT, 3 h 2: 82 percent / H2 / PtO2 / ethanol; CHCl3 / 28 h / 2585.7 Torr
  • 5
  • [ 873-74-5 ]
  • [ 101831-71-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) aq. HCl, NaNO2, 2.) SnCl2*2H2O, aq. HCl / 2.) 15 min 2: 35 percent / ethanol; H2O / 18 h / Heating
  • 6
  • [ CAS Unavailable ]
  • [ 101831-71-4 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
67.5% With sodium cyanotrihydridoborate; glacial acetic acid In methanol; 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere;
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