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[ CAS No. 17200-29-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 17200-29-2
Chemical Structure| 17200-29-2
Structure of 17200-29-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17200-29-2 ]

CAS No. :17200-29-2 MDL No. :MFCD00216939
Formula : C7H4ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :VWMQXAYLHOSRKA-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :28398
Synonyms :

Calculated chemistry of [ 17200-29-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.02
TPSA : 26.03 ?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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.86
Solubility : 0.214 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.609 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.047 mg/ml ; 0.000306 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 17200-29-2 ]

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

Application In Synthesis of [ 17200-29-2 ]

* 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 [ 17200-29-2 ]

[ 17200-29-2 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 221044-05-9 ]
  • [ 17200-29-2 ]
  • [ 1402228-02-7 ]
YieldReaction ConditionsOperation in experiment
72% With silver hexafluoroantimonate; dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; oxygen; silver carbonate; Trimethylacetic acid; In 1,2-dichloro-benzene; at 140℃; for 24h;Schlenk technique; Sealed tube; General procedure: A 25 mL flame-dried Schlenk tube was charged with the1-(pyrimid-2-yl)-1H-indoles 1 (0.25 mmol), 1,3-azoles2 (0.75 mmol), [RhCp*Cl2]2 (3.9 mg, 2.5 mol%), AgSbF6(8.6 mg, 10 mol%), pivalic acid (PivOH,51 mg, 0.50 mmol), Ag2CO3 (6.9 mg, 10 mol%), and DCB(1.0 mL). The tube was sealed under an O2 atmosphere.The reaction mixture was stirred vigorously and heated at140 C for 24 h, and then cooled to ambient temperature.The final reaction mixture was diluted with 10-20 mL ofCH2Cl2, filtered through a Celite pad to remove insolublesalts, and then washed with 10-20 mL of CH2Cl2. Thecombined CH2Cl2 extracts were concentrated in a vacuumevaporator and the crude product was purified by flashcolumn chromatography on silica gel (petroleum ether/ethylacetate=3/1, v/v) to give the desired product 3 or 4.
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[ 17200-29-2 ]

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tert-Butyl (2-(benzylamino)ethyl)carbamate

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