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[ CAS No. 118-31-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118-31-0
Chemical Structure| 118-31-0
Chemical Structure| 118-31-0
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Product Details of [ 118-31-0 ]

CAS No. :118-31-0 MDL No. :MFCD00004048
Formula : C11H11N Boiling Point : -
Linear Structure Formula :- InChI Key :NVSYANRBXPURRQ-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :8355
Synonyms :

Calculated chemistry of [ 118-31-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.09
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.62
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 2.15
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 2.61
Consensus Log Po/w : 2.24

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.69
Solubility : 0.318 mg/ml ; 0.00202 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.812 mg/ml ; 0.00516 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0123 mg/ml ; 0.0000785 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 118-31-0 ]

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 [ 118-31-0 ]

* 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.

  • Upstream synthesis route of [ 118-31-0 ]
  • Downstream synthetic route of [ 118-31-0 ]

[ 118-31-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 67-56-1 ]
  • [ 55210-79-2 ]
  • [ 118-31-0 ]
  • [ 16413-71-1 ]
  • [ 14489-75-9 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 2
  • [ 118-31-0 ]
  • [ 74-89-5 ]
  • [ 14489-75-9 ]
YieldReaction ConditionsOperation in experiment
85% at 16 - 45℃; for 40 h; In the is provided with a stirrer, thermometer, condenser, dropping funnel in the reaction container, adding the mass fraction is 85percent third eyeball 130 ml, methylamine (3) 210 ml, reducing the temperature of the solution to 16 °C, control the stirring speed 130rpm, slowly adding amine methylnaphthalene (2) 0.31mol, dropping time control in 4h, the temperature of the solution elevated to 45 °C, and 36h, evaporate third eyeball, the mass fraction of the residue to 70percent cyclohexane 230 ml, are sequentially used for quality fraction is 35percent potassium sulfite washing solution, sodium bromide solution, phosphorus pentoxide dehydration, 1.8kPa vacuum distillation, collecting 110 - - 115 °C fraction, the mass fraction of the 95percent nitromethane recrystallizing, to obtain crystal N-methyl-1-naphthalene methylamine 45.06g, yield 85percent.
Reference: [1] Patent: CN105503614, 2016, A, . Location in patent: Paragraph 0014; 0015
  • 3
  • [ 67-56-1 ]
  • [ 55210-79-2 ]
  • [ 118-31-0 ]
  • [ 16413-71-1 ]
  • [ 14489-75-9 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 14, p. 3339 - 3345
  • 4
  • [ 118-31-0 ]
  • [ 333-27-7 ]
  • [ 14489-75-9 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 15, p. 1836 - 1838
  • 5
  • [ 118-31-0 ]
  • [ 76391-12-3 ]
  • [ 13485-59-1 ]
Reference: [1] Patent: US5319098, 1994, A,
[2] Patent: US5424454, 1995, A,
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