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[ CAS No. 932-96-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 932-96-7
Chemical Structure| 932-96-7
Structure of 932-96-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 932-96-7 ]

CAS No. :932-96-7 MDL No. :MFCD00000614
Formula : C7H8ClN Boiling Point : -
Linear Structure Formula :(CH3)NH(C6H4)Cl InChI Key :XCEYKKJMLOFDSS-UHFFFAOYSA-N
M.W : 141.59 Pubchem ID :70272
Synonyms :

Calculated chemistry of [ 932-96-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.76
TPSA : 12.03 ?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) : -5.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.84
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.165 mg/ml ; 0.00116 mol/l
Class : Soluble
Log S (Ali) : -2.75
Solubility : 0.251 mg/ml ; 0.00177 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.43
Solubility : 0.0531 mg/ml ; 0.000375 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 932-96-7 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:2924
Hazard Statements:H225-H318-H335-H412 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 932-96-7 ]

* 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 [ 932-96-7 ]

[ 932-96-7 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 112160-74-4 ]
  • [ 100-61-8 ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • 2
  • [ 124-38-9 ]
  • [ 932-96-7 ]
  • [ 34231-77-1 ]
  • [ 132368-98-0 ]
  • [ 132368-96-8 ]
  • 3
  • [ 67-56-1 ]
  • N-(methylphenylamino)-2,4,6-trimethylpyridinium tetrafluoroborate [ No CAS ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • [ 100-61-8 ]
  • [ 5961-59-1 ]
  • 4
  • [ 100-61-8 ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • 5
  • N-(methylphenylamino)-2,4,6-trimethylpyridinium tetrafluoroborate [ No CAS ]
  • [ 108-75-8 ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • [ 62-53-3 ]
  • 6
  • [ 7647-01-0 ]
  • [ 77102-32-0 ]
  • [ 932-96-7 ]
  • [ 932-32-1 ]
  • [ 107-02-8 ]
  • [ 100-61-8 ]
  • 7
  • [ 932-96-7 ]
  • [ 7126-57-0 ]
  • 4-[[(4-chlorophenyl)-methylamino]methyl]-1H-pyrrole-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
76% 4-chloro-N-methylaniline (0.225 mL, 1.86 mmol) was added to a stirring, room temperature solution of 4-formyl-1H-pyrrole-2-carboxylic acid ethyl ester (0.2585 g, 1.55 mmol) in 5% acetic acid in methanol under N2. After stirring at room temperature for 30 minutes, sodium cyanoborohydride (0.1585 g, 2.52 mmol) was added, and the reaction was stirred at room temperature overnight. About 3 mL of saturated K2CO3 were added, and the reaction was extracted twice with ethyl acetate. The combined organics were washed with saturated NaHCO3 (4 mL) and brine (4 mL), then the combined organics were dried with Na2SO4, filtered and concentrated en vacuo. The crude product was purified by silica gel chromatography (Combiflash column, 85:15 Hexanes:Ethyl acetate) to obtain 0.3419 g (76%) of 4-[(4-chlorophenyl)-methylamino]methyl]-1H-pyrrole-2-carboxylic acid ethyl ester (191) as a light tan solid. Note: Starting material 4-formyl-1H-pyrrole-2-carboxylic acid ethyl ester has an HPLC retention time=7.337 min. HPLC: 8.478 min.
  • 8
  • [ 932-96-7 ]
  • [ 1022-13-5 ]
  • 9
  • [ 1022-13-5 ]
  • [ 932-96-7 ]
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