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[ CAS No. 373608-48-1 ] {[proInfo.proName]}

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Chemical Structure| 373608-48-1
Chemical Structure| 373608-48-1
Structure of 373608-48-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 373608-48-1 ]

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Product Details of [ 373608-48-1 ]

CAS No. :373608-48-1 MDL No. :MFCD06808578
Formula : C12H25N3O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DQLCYLFCLQPLSY-UHFFFAOYSA-N
M.W : 243.35 Pubchem ID :17750945
Synonyms :

Calculated chemistry of [ 373608-48-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 75.73
TPSA : 58.8 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.9
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 0.13
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : 0.37
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 16.6 mg/ml ; 0.0681 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 17.7 mg/ml ; 0.0726 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 9.19 mg/ml ; 0.0378 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 373608-48-1 ]

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

Application In Synthesis of [ 373608-48-1 ]

* 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 [ 373608-48-1 ]

[ 373608-48-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 55589-47-4 ]
  • [ 373608-48-1 ]
  • tert-butyl 4-(3-(((3-methylpyridin-2-yl)methyl)amino)propyl)piperazine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; To a 50 mL RBF was added tert-butyl 4-(3-aminopropyl)piperazine-1-carboxylate (1.105 g, 4.54 mmol), DCE (Volume: 10.32 ml), 3-methylpicolinaldehyde (.5 g, 4.13 mmol) and STAB-H (1.575 g, 7.43 mmol). The reaction was stirred overnight then diluted with DCM and quenched with 2M NaOH. The organic layer was dried with Na2SO4, filtered and concentrated to a yellow oil which was purified via silica gel chromatography (DCM 2 minutes, 10percent B(80:20:3, DCM:MeOH:NH4OH) 5 minutes and 50percent B 9 minutes) to afford tert-butyl 4-(3-(((3-methylpyridin-2-yl)methyl)amino)propyl)piperazine-1-carboxylate (0.88 g, 2.53 mmol, 61 percent yield).1H NMR (400 MHz, CDCl3): delta = 8.37 (d, J= 5.0 Hz, 1H), 7.42 (d, J= 7.3 Hz, 1H), 7.07 (dd, J= 7.6, 4.8 Hz, 1H), 3.88 (s, 2H), 3.43 (t, J= 5.2 Hz, 4H), 2.79 (t, J= 6.8 Hz, 2H), 2.45 (t, J= 7.2 Hz, 2H), 2.39 (t, J= 5.2 Hz, 4H), 2.30 (s, 3H), 1.78 (pent, J= 7.0 Hz, 2H), 1.45 (s, 9H);
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