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[ CAS No. 14813-01-5 ] {[proInfo.proName]}

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Chemical Structure| 14813-01-5
Chemical Structure| 14813-01-5
Structure of 14813-01-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 14813-01-5 ]

CAS No. :14813-01-5 MDL No. :MFCD00023734
Formula : C12H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :UTTCOAGPVHRUFO-UHFFFAOYSA-N
M.W : 191.27 Pubchem ID :85773
Synonyms :
Chemical Name :1-Benzylpiperidin-3-ol

Calculated chemistry of [ 14813-01-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.3
TPSA : 23.47 ?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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.11
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.24
Solubility : 1.11 mg/ml ; 0.00578 mol/l
Class : Soluble
Log S (Ali) : -1.74
Solubility : 3.52 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.362 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 14813-01-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14813-01-5 ]

* 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 [ 14813-01-5 ]

[ 14813-01-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 14813-01-5 ]
  • [ 88712-56-5 ]
  • [ 91599-74-5 ]
  • (RS)-(SR)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylic acid methyl 1-(phenylmethyl)-3-piperidinyl ester hydrochloride [ No CAS ]
  • 2
  • [ 50606-58-1 ]
  • [ 14813-01-5 ]
  • 3
  • [ 14813-01-5 ]
  • [ 74936-72-4 ]
  • [ 91599-74-5 ]
YieldReaction ConditionsOperation in experiment
36.2% Under ultrasound, 10 g of dihydropyridine main ring , i.e.,[2,6-dimethyl -4-(3-nitrophenyl)-l ,4-dihydropyridine-3,5-dicarboxylic acid monomethyl ester] was placed into 200 mL reaction flask, and 14 mL Nu,Nu-dimethylformamide (DMF) and 56 mL dichloromethane was added. To the resultant homogeneous suspension was added 2.4 mL of thionyl chloride under ice-bath, then the mixture was stirred for 1 hour to obtain a clear solution.Then, 6.3 g of pyridine (alcohol) side chain, i.e., [l-benzyl-3 -hydroxypiperidine] was added and stirred for 2.5 hours under ice-bath.The reaction solution was washed with 40 mL water (x 4) and 40 mL saturated saline solution (x 1). The dichloromethane solution was dried for two hours by adding 4 g of anhydrous sodium sulfate. Then, sodium sulfate solid was removed by filtering, and dichloromethane was recycled under reduced pressure to obtain a yellow to red crude crystal (herein after referred to as crude crystal of benidipine hydrochloride). The crude crystal mentioned above was dissolved in 100 mL acetone, and ultrasounded at 150 W and 40 MHz for 7 minutes, filtered under reduced pressure and dried to obtain 5.9 g of crystal as yellow powder (yield 36.2%)
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