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[ CAS No. 1690-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1690-75-1
Chemical Structure| 1690-75-1
Structure of 1690-75-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1690-75-1 ]

CAS No. :1690-75-1 MDL No. :MFCD06658483
Formula : C8H15NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :KYAOKPRJTMFBTQ-UHFFFAOYSA-N
M.W : 157.21 Pubchem ID :3616844
Synonyms :

Calculated chemistry of [ 1690-75-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.55
TPSA : 29.54 ?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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 13.5 mg/ml ; 0.0857 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 24.7 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 23.6 mg/ml ; 0.15 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 1690-75-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1690-75-1 ]

* 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 [ 1690-75-1 ]
  • Downstream synthetic route of [ 1690-75-1 ]

[ 1690-75-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 67-56-1 ]
  • [ 2971-79-1 ]
  • [ 1690-75-1 ]
YieldReaction ConditionsOperation in experiment
91% With formaldehyd; formic acid In water for 3 h; Heating / reflux To a stirred solution of methyl isonipecotate (L. OOG, 7.00 mmol) in methanol (25 ml) was added formic acid (5.52g, 12.00 mmol) and a solution of formaldehyde (2.67g, 35.00 mmol, 40percent aqueous) and the reaction heated at reflux. After 3 hours the reaction was cooled and concentrated under reduced pressure. The aqueous solution was basified with NAHC03 and extracted with DCM (3 x 30 ml), dried (MGSO4) and concentrated under reduced pressure to give a brown liquid (L. OOG, 910-.) ; b (270 MHz; CDC13 ; Me4Si), 1.69-2. 03 (6 H, m), 2.23-2. 32 (4H, m), 2.78- 2.83 (2H, m), 3.68 (3 H, s); M/Z (APCI) 158 (100percent [M+H] +), 126 (33, C7H120N).
Reference： [1] Patent: WO2004/58259, 2004, A1, . Location in patent: Page/Page column 26-27
  • 2
  • [ 67-56-1 ]
  • [ 71985-80-3 ]
  • [ 1690-75-1 ]
Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 4, p. 807 - 814
  • 3
  • [ 71985-80-3 ]
  • [ 1690-75-1 ]
YieldReaction ConditionsOperation in experiment
87% With thionyl chloride In methanol To a stirred solution of 1-methylisonipecotic acid hydrochloride (178.64 g, 1 mol) in 350 mL of methanol (8 equivalents) was added, dropwise with stirring and cooling (ice-salt bath) to -10° C., 112.8 mL (1.55 equivalents) of thionyl chloride.
After completion of the addition (1 hour), the ice-salt bath was removed and the temperature allowed to rise to 40° C. and held at this point for 2 hours.
The solution was brought to about pH 8 with sodium carbonate and extracted with methylene chloride.
The methylene chloride solution was dried and evaporated to give 136.88 g (87percent) of methyl 1-methylpiperidine-4-carboxylate as a clear liquid.
Reference： [1] Patent: US4757079, 1988, A,
  • 4
  • [ 2971-79-1 ]
  • [ 1690-75-1 ]
Reference： [1] Patent: US5380731, 1995, A,
  • 5
  • [ 7630-02-6 ]
  • [ 1690-75-1 ]
Reference： [1] Helvetica Chimica Acta, 1954, vol. 37, p. 1672,1676
  • 6
  • [ 2459-09-8 ]
  • [ 1690-75-1 ]
Reference： [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1761,1765
[2] Archiwum Chemji i Farmacji, 1936, vol. 3, p. 109,113[3] Chemisches Zentralblatt, 1937, vol. 108, # II, p. 74
[4] Helvetica Chimica Acta, 1954, vol. 37, p. 1672,1676
  • 7
  • [ 498-94-2 ]
  • [ 1690-75-1 ]
Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 4, p. 807 - 814
  • 8
  • [ 2971-79-1 ]
  • [ 50-00-0 ]
  • [ 1690-75-1 ]
Reference： [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1761,1765
[2] Archiwum Chemji i Farmacji, 1936, vol. 3, p. 109,113[3] Chemisches Zentralblatt, 1937, vol. 108, # II, p. 74
  • 9
  • [ 7630-02-6 ]
  • [ 59097-06-2 ]
  • [ 1690-75-1 ]
Reference： [1] Journal of Organic Chemistry, 1955, vol. 20, p. 1761,1765
[2] Archiwum Chemji i Farmacji, 1936, vol. 3, p. 109,113[3] Chemisches Zentralblatt, 1937, vol. 108, # II, p. 74
  • 10
  • [ 55-22-1 ]
  • [ 1690-75-1 ]
Reference： [1] Archiwum Chemji i Farmacji, 1936, vol. 3, p. 109,113[2] Chemisches Zentralblatt, 1937, vol. 108, # II, p. 74
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