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[ CAS No. 137730-67-7 ] {[proInfo.proName]}

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Chemical Structure| 137730-67-7
Chemical Structure| 137730-67-7
Structure of 137730-67-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 137730-67-7 ]

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Product Details of [ 137730-67-7 ]

CAS No. :137730-67-7 MDL No. :MFCD01632538
Formula : C13H16ClN Boiling Point : -
Linear Structure Formula :- InChI Key :CNFMPMUITJAJKC-UHFFFAOYSA-N
M.W : 221.73 Pubchem ID :22509344
Synonyms :

Calculated chemistry of [ 137730-67-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.06
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.37
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 3.12
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.63
Solubility : 0.0515 mg/ml ; 0.000232 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.111 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0273 mg/ml ; 0.000123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.01

Safety of [ 137730-67-7 ]

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

Application In Synthesis of [ 137730-67-7 ]

* 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 [ 137730-67-7 ]

[ 137730-67-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 21286-54-4 ]
  • [ 137730-67-7 ]
  • C23H29NO3S [ No CAS ]
  • 2
  • [ 137730-67-7 ]
  • [ 26638-43-7 ]
  • 2-(spiro(1H-indene-1,4'-piperidin)-1'-ylsulfonyl)-benzoic acid methyl ester [ No CAS ]
  • 3
  • [ 108499-32-7 ]
  • [ 137730-67-7 ]
  • methyl 5-(spiro[indene-1,4'-piperidine]-1'-ylmethyl)thiophene-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% Method B; Spiro [indene-1, 4'-piperidine] hydrochloride (128.0 g, 560 mmol) is dissolved in ethanol (1.5 L) under a nitrogen atmosphere at 30 C. Diisopropylethylamine (407.4 mL, 1.68 mol) is added dropwise at 30 C over a period of 10 minutes, and is stirred for 20 minutes. Methyl 5-(bromomethyl) thiophene-2-carboxylate (~50 % pure by LCMS) (300 g, 1.27 mol) is added at 30 C and stirred at 30 C for 10 minutes and the mixture is heated to 60 C for 1 h 45 min. The reaction is monitored by TLC showed the presence of starting material. The reaction is stirred for 13 hours at 30 C. The reaction mixture is concentrated and dissolved in DCM (10 L). HQ (1 N, 1.5 L) is added dropwise with constant stirring and a white solid precipitates and is collected. The material is dissolved in DCM (1 L), stirred for 10 minutes, filtered, and dried under vacuum (44 C) to give the title compound (150.0 g, 76%). ESI/MS m/z 340.1 (M+H)+.
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