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[ CAS No. 2270-20-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2270-20-4
Chemical Structure| 2270-20-4
Structure of 2270-20-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2270-20-4 ]

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Product Details of [ 2270-20-4 ]

CAS No. :2270-20-4 MDL No. :MFCD00004416
Formula : C11H14O2 Boiling Point : No data available
Linear Structure Formula :C6H5CH2CH2CH2CH2COOH InChI Key :BYHDDXPKOZIZRV-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :16757
Synonyms :
Chemical Name :5-Phenylvaleric Acid

Calculated chemistry of [ 2270-20-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.41
TPSA : 37.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.7
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.6
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.392 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.13 mg/ml ; 0.000731 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.39
Solubility : 0.0729 mg/ml ; 0.000409 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 2270-20-4 ]

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

Application In Synthesis of [ 2270-20-4 ]

* 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 [ 2270-20-4 ]

[ 2270-20-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2270-20-4 ]
  • [ 4654-08-4 ]
  • 2
  • [ 2270-20-4 ]
  • [ 7579-20-6 ]
  • [ 1461601-64-8 ]
YieldReaction ConditionsOperation in experiment
69% Example 46: 3-l(5-phenylpentanoyl)aminol-4-pyridinecarboxylic acid DMF (0.05m1) was added dropwise over lOs to a solution of 5-phenylpentanoic acid (387 mg, 2.17 mmol) and oxalyl chloride (0.238 ml, 2.71 mmol) in DCM (5 ml) under nitrogen. The reaction mixture was stirred at room temperature for 2 h then concentrated in vacuo to give a yellow oil. The oil was dissolved in DMF (1 ml) then added dropwise to a stirred suspension of 3-amino-4-pyridinecarboxylic acid (250 mg, 1 .81 mmol) in DMF (4 mL) at 0 °C under nitrogen. After 5 mm stirring the reactionmixture was allowed to warm to room temperature over 1 h then filtered through a plug of cotton wool. Water (10 ml) was added to the filtrate and the resultant suspension stirred for 15 mm then filtered, washed with water (100 ml), then methanol (100 ml), then ether (100 ml). The solid was dried in vacuo to give the title compound as a white solid (370mg, 69percent).1H NMR (400 MHz, DMSO-6) 10.S9ppm (1H, brs), 9.4oppm (1H, 5), 8.41 ppm (1H, d), 7.75ppm (1H, d), 7.32-7.1 3ppm (5H, m), 2.61 ppm (2H, t), 2.44ppm (2H, t), 1 .72-1 .Soppm (4H, m).LCMS (Method A): Rt = 0.75 mins, MH+ = 299.1
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