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[ CAS No. 64214-60-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 64214-60-4
Chemical Structure| 64214-60-4
Chemical Structure| 64214-60-4
Structure of 64214-60-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 64214-60-4 ]

CAS No. :64214-60-4 MDL No. :MFCD11847426
Formula : C7H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KUDRBYBWCRNGBJ-UHFFFAOYSA-N
M.W : 145.20 Pubchem ID :11446410
Synonyms :

Calculated chemistry of [ 64214-60-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.68
TPSA : 29.54 Ų

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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 1.05
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.04
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 7.63 mg/ml ; 0.0526 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 5.97 mg/ml ; 0.0411 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.87
Solubility : 19.7 mg/ml ; 0.136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 64214-60-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 64214-60-4 ]

* 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.

  • Upstream synthesis route of [ 64214-60-4 ]
  • Downstream synthetic route of [ 64214-60-4 ]

[ 64214-60-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 64214-60-4 ]
  • [ 75-05-8 ]
  • [ 59997-51-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 7, p. 1969 - 1973
  • 2
  • [ 1117-97-1 ]
  • [ 75-98-9 ]
  • [ 64214-60-4 ]
YieldReaction ConditionsOperation in experiment
88%
Stage #1: at 0℃; for 0.166667 h;
Stage #2: With phosphorus trichloride In toluene at 20 - 60℃; for 0.5 h;
General procedure: A solution of NHMe(OMe) (0.360 g, 6.0 mmol) and benzoic acid (0.244 g, 2.0 mmol) was stirred in dry toluene (10 mL) at 0 °C for 10 min. A solution of PCl3 (0.137 g, 1.0 mmol) in dry toluene (2 mL) was then added dropwise to the mixture. The mixture was warmed to r.t. slowly and then stirred at 60 °C for 0.5 h. When the reaction was complete (TLC monitoring), the mixture was cooled to r.t. The mixture was then quenched with sat. NaHCO3 soln (20 mL) and extracted with EtOAc (3 × 10 mL). The combined organic layers were dried (anhyd MgSO4). The solvent was removed in vacuo.The product was purified by column chromatography (silica gel, petroleum ether–EtOAc, 3:2) to give pure 3a as a colorless oil; yield: 320 mg (97percent).
Reference: [1] Synthesis (Germany), 2014, vol. 46, # 3, p. 320 - 330
[2] Journal of Organic Chemistry, 2004, vol. 69, # 25, p. 8984 - 8986
  • 3
  • [ 6638-79-5 ]
  • [ 3282-30-2 ]
  • [ 64214-60-4 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 26, p. 10158 - 10162
[2] Organic Letters, 2012, vol. 14, # 9, p. 2250 - 2253
[3] Archiv der Pharmazie, 1986, vol. 319, # 11, p. 1037 - 1043
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2007, vol. 50, # 5-6, p. 513 - 514
[5] Journal of Organometallic Chemistry, 2011, vol. 696, # 23, p. 3643 - 3648
[6] Chemical Communications, 2012, vol. 48, # 71, p. 8976 - 8978
[7] European Journal of Organic Chemistry, 2018, vol. 2018, # 12, p. 1416 - 1425
  • 4
  • [ 6638-79-5 ]
  • [ 75-98-9 ]
  • [ 64214-60-4 ]
Reference: [1] Bulletin of the Korean Chemical Society, 2010, vol. 31, # 1, p. 171 - 173
[2] Synthetic Communications, 2001, vol. 31, # 13, p. 2011 - 2019
  • 5
  • [ 1062512-43-9 ]
  • [ 75-98-9 ]
  • [ 64214-60-4 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 19, p. 4474 - 4477
  • 6
  • [ 60-29-7 ]
  • [ 3282-30-2 ]
  • [ 1117-97-1 ]
  • [ 64214-60-4 ]
Reference: [1] Patent: EP409418, 1991, A1,
  • 7
  • [ 3282-30-2 ]
  • [ 1117-97-1 ]
  • [ 64214-60-4 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 15, p. 3219 - 3222
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