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[ CAS No. 1700-37-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1700-37-4
Chemical Structure| 1700-37-4
Structure of 1700-37-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1700-37-4 ]

CAS No. :1700-37-4 MDL No. :MFCD00003367
Formula : C14H12O2 Boiling Point : No data available
Linear Structure Formula :CHOC6H4OCH2C6H5 InChI Key :JAICGBJIBWDEIZ-UHFFFAOYSA-N
M.W : 212.24 Pubchem ID :74342
Synonyms :

Calculated chemistry of [ 1700-37-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.81
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.37
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.57
Consensus Log Po/w : 2.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.068 mg/ml ; 0.00032 mol/l
Class : Soluble
Log S (Ali) : -3.48
Solubility : 0.0709 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.01
Solubility : 0.00205 mg/ml ; 0.00000966 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1700-37-4 ]

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

Application In Synthesis of [ 1700-37-4 ]

* 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 [ 1700-37-4 ]

[ 1700-37-4 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 141-82-2 ]
  • [ 1700-37-4 ]
  • [ 122024-75-3 ]
YieldReaction ConditionsOperation in experiment
96% With piperidine; pyridine; at 120℃; for 3h; General procedure: To themixture of the corresponding aldehyde (2.52 g, 12.7 mmol) andmalonic acid (1.99 g, 19.1 mmol), dry pyridine (6.5 ml) and piperidine(0.2 ml) were successively added. The mixture was stirred at120 C for 3 h, cooled to 10 C and acidified with HCl (~14 ml) at 1:1ratio with cooling and stirring. After 30 min, the precipitate wasfiltered, washed 3 times with H2O (20 ml) and air dried. The yieldsof o-, m- and p-PhO-CA were 92, 91 and 96%, respectively.
  • 2
  • [ 1700-37-4 ]
  • [ 76-05-1 ]
  • [ 162167-97-7 ]
  • {1-[3-(benzyloxy)benzyl]piperidin-3-yl}methanamine bis(trifluoroacetate) salt [ No CAS ]
  • 3
  • [ 141-82-2 ]
  • [ 1700-37-4 ]
  • 3-amino-3-(3-(benzyloxy)phenyl)propanoic acid [ No CAS ]
  • [ 122024-75-3 ]
  • 5
  • [ 1700-37-4 ]
  • [ 155697-42-0 ]
  • 6
  • [ 1700-37-4 ]
  • [ 1986-47-6 ]
  • (1S*,2R*)-N-(3-(benzyloxy)benzyl)-2-phenylcyclopropan-1-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
67% General procedure: Trans-2-phenylcyclopropylamine hydrochloride (1.0 eq.), acetic acid (1.0eq.) and the appropriate aldehyde (0.9 eq.) were dissolved in around bottom flask in 10 mL dry DCE. The reaction mixture was stirred gently at room temperature for 2 h before sodium triacetoxyborohydride (3.0 eq.) was added in small portions to the reaction vessel. The reaction was monitored by TLC and quenched using 10 mL of an aqueous (5%) NaHCO3 solution. The organic layer was separated and the aqueous layer extracted three times with10 mL of DCE. All organic layers were combined, dried over anhydrous Na2SO4, concentrated in vacuo and purified using flash chromatography (silica gel; cyclohexane/ethyl acetate) to give the desired compound.
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