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[ CAS No. 103733-65-9 ] {[proInfo.proName]}

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Chemical Structure| 103733-65-9
Chemical Structure| 103733-65-9
Structure of 103733-65-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103733-65-9 ]

CAS No. :103733-65-9 MDL No. :MFCD00144038
Formula : C10H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BWKMGYQJPOAASG-SECBINFHSA-N
M.W : 177.20 Pubchem ID :712398
Synonyms :
D-phenylalanine analogue
Chemical Name :(R)-1,2,3,4-Tetrahydro-3-isoquinolinecarboxylic Acid

Calculated chemistry of [ 103733-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.36
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : -1.33
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : -1.2
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 74.5 mg/ml ; 0.42 mol/l
Class : Very soluble
Log S (Ali) : 0.79
Solubility : 1100.0 mg/ml ; 6.21 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.674 mg/ml ; 0.0038 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 103733-65-9 ]

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

Application In Synthesis of [ 103733-65-9 ]

* 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 [ 103733-65-9 ]

[ 103733-65-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 67-56-1 ]
  • [ 103733-65-9 ]
  • [ 146074-43-3 ]
YieldReaction ConditionsOperation in experiment
94.4% With thionyl chloride; at 0 - 20℃; for 100h; Compound 5 (4.27 g, 20 mmol) was added to 20 mL of methanol,After cooling to 0 C, 5.2 mL of thionyl chloride was added dropwise and the mixture was stirred at room temperature for 100 hours.Drying under reduced pressure, the residue was washed with ether,After drying, 4.3 g of light yellow solid compound 6 was obtained in a yield of 94.4%.
With thionyl chloride; at 0℃; for 2h;Inert atmosphere; Reflux; Thionyl chloride (210 μL, 3.12 mmol) was added dropwise to a solution of compound 10.1 (150 mg, 0.85 mmol) in methanol (5 mL) at 0 C. The reaction mixture was then refluxed for 2 h. The excess SOCl2 and methanol were then concentrated invacuo to get the crude compound 10.2 (132 mg). This compound was directly used in the next step without further purification.
  • 2
  • [ 103733-65-9 ]
  • [ 6624-49-3 ]
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