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[ CAS No. 480-64-8 ] {[proInfo.proName]}

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Chemical Structure| 480-64-8
Chemical Structure| 480-64-8
Structure of 480-64-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 480-64-8 ]

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Product Details of [ 480-64-8 ]

CAS No. :480-64-8 MDL No. :MFCD00210536
Formula : C8H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :AMKYESDOVDKZKV-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :68072
Synonyms :
Chemical Name :2,4-Dihydroxy-6-methylbenzoic acid

Calculated chemistry of [ 480-64-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 42.41
TPSA : 77.76 ?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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.65
Log Po/w (XLOGP3) : 1.65
Log Po/w (WLOGP) : 1.1
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.23
Solubility : 0.999 mg/ml ; 0.00594 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.213 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.0
Solubility : 16.7 mg/ml ; 0.0995 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 480-64-8 ]

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 [ 480-64-8 ]

* 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 [ 480-64-8 ]

[ 480-64-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 37688-96-3 ]
  • [ 480-64-8 ]
  • 14-bromotetradecyl 2,4-dihydroxy-6-methylbenzoate [ No CAS ]
  • tetradecane-1,14-diyl bis(2,4-dihydroxy-6-methylbenzoate) [ No CAS ]
YieldReaction ConditionsOperation in experiment
26%; 5% With sodium hydrogencarbonate; In acetonitrile; at 90℃; for 48h;Inert atmosphere; General procedure: A Kimax tube was charged with an equimolar quantity of benzoic acid 33-37 (1.3mmol, 1 equiv.), sodium bicarbonate (1.3mmol, 1 equiv), and the dibromoalkane (1.3mmol, 1 equiv.) in anhydrous acetonitrile or DMF (10mL). The tube was flushed with argon, stopped, and the reaction mixture was stirred at 65C or 90C for the time indicated in each case. The solvent was evaporated under vacuum to give a crude solid residue. The different products were isolated by silica chromatography (5g SI prepacked column) using hexane/EtOAc (100/0→50/50) as eluent. The structure of the obtained isomer (i.e. the benzoate product and not the 4-alkyloxy-substituted benzoic acid isomer) was checked by 1H-13C HMBC and NOESY experiments.
  • 2
  • [ 37688-96-3 ]
  • [ 480-64-8 ]
  • 14-bromotetradecyl 2,4-dihydroxy-6-methylbenzoate [ No CAS ]
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