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[ CAS No. 354824-19-4 ] {[proInfo.proName]}

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Chemical Structure| 354824-19-4
Chemical Structure| 354824-19-4
Structure of 354824-19-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 354824-19-4 ]

CAS No. :354824-19-4 MDL No. :MFCD09740382
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ITKBAOSPYUIRMP-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :16793564
Synonyms :

Calculated chemistry of [ 354824-19-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.4
TPSA : 48.14 Ų

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) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 0.4
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 13.3 mg/ml ; 0.0966 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 37.0 mg/ml ; 0.268 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 0.936 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 354824-19-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 354824-19-4 ]

* 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 [ 354824-19-4 ]
  • Downstream synthetic route of [ 354824-19-4 ]

[ 354824-19-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 71255-09-9 ]
  • [ 354824-19-4 ]
YieldReaction ConditionsOperation in experiment
69%
Stage #1: With ammonium acetate; sodium cyanoborohydride In methanol for 48 h;
Stage #2: With hydrogenchloride In water
Example 11: Synthesis of 3-aminomethyl-2-methoxypyridine EPO <DP n="34"/>24 25[00102] A round bottom flask was charged with 0.44g (3.23mM) of 2-methoxy-3- pyridine carboxaldehyde (24), 1.24g (16.15mM) of ammonium acetate, and 0.61g (19.69mM) of sodium cyanoborohydride. The flask was then flushed with argon, and then 5OmL of dry MeOH was added by syringe. The reaction was stirred for 2 days, at which point the MeOH was evaporated off. 25mL of water was added, and the mixture was brought to pH 2 with cone. HCl. This was extracted twice with EtOAc to remove the alcohol side product. The mixture was brought to pH 10 using sodium hydroxide pellets, saturated with NaCl, and extracted twice with DCM and once with EtOAc. The combined organics were dried and evaporated to give 0.3 Ig (69percent) of 3-aminomethyl-2- methoxypyridine (25).
69%
Stage #1: With ammonium acetate; sodium cyanoborohydride In methanol for 48 h;
Stage #2: With hydrogenchloride; water In methanol
Stage #3: With sodium hydroxide; water In methanol
Example 11
Synthesis of 3-aminomethyl-2-methoxypyridine
A round bottom flask was charged with 0.44 g (3.23 mM) of 2-methoxy-3-pyridine carboxaldehyde (24), 1.24 g (16.15 mM) of ammonium acetate, and 0.61 g (19.69 mM) of sodium cyanoborohydride.
The flask was then flushed with argon, and then 50 mL of dry MeOH was added by syringe.
The reaction was stirred for 2 days, at which point the MeOH was evaporated off.
25 mL of water was added, and the mixture was brought to pH 2 with conc. HCl.
This was extracted twice with EtOAc to remove the alcohol side product.
The mixture was brought to pH 10 using sodium hydroxide pellets, saturated with NaCl, and extracted twice with DCM and once with EtOAc.
The combined organics were dried and evaporated to give 0.31 g (69percent) of 3-aminomethyl-2-methoxypyridine (25).
69% With ammonium acetate; sodium cyanoborohydride In methanol for 48 h; A round bottom flask was charged with 0.44g (3.23mM) of 2-methoxy-3-pyridine carboxaldehyde (24), 1.24g (16.15mM) of ammonium acetate, and 0.61g (19.69mM) of sodium cyanoborohydride. The flask was then flushed with argon, and then 5OmL of dry MeOH was added by syringe. The reaction was stirred for 2 days, at which point the MeOH was evaporated off. 25mL of water was added, and the mixture was brought to pH 2 with cone. HCl. This was extracted twice with EtOAc to remove the alcohol side product. The mixture was brought to pH 10 using sodium hydroxide pellets, saturated with NaCl, and extracted twice with DCM and once with EtOAc. The combined organics were dried and evaporated to give 0.31g (69percent) of 3-aminomethyl-2-methoxypyπdine (25).
Reference: [1] Patent: WO2006/108103, 2006, A1, . Location in patent: Page/Page column 32
[2] Patent: US2008/119496, 2008, A1, . Location in patent: Page/Page column 11
[3] Patent: WO2008/60301, 2008, A1, . Location in patent: Page/Page column 31
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