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[ CAS No. 1122-72-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1122-72-1
Chemical Structure| 1122-72-1
Structure of 1122-72-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1122-72-1 ]

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Product Details of [ 1122-72-1 ]

CAS No. :1122-72-1 MDL No. :MFCD00006291
Formula : C7H7NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :AHISYUZBWDSPQL-UHFFFAOYSA-N
M.W : 121.14 Pubchem ID :70737
Synonyms :

Calculated chemistry of [ 1122-72-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.59
TPSA : 29.96 ?2

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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.96
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.53 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 6.51 mg/ml ; 0.0537 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.589 mg/ml ; 0.00486 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 1122-72-1 ]

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

Application In Synthesis of [ 1122-72-1 ]

* 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.

  • Downstream synthetic route of [ 1122-72-1 ]

[ 1122-72-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1122-72-1 ]
  • [ 76-05-1 ]
  • [ 162167-97-7 ]
  • <i>C</i>-[1-(6-methyl-pyridin-2-ylmethyl)-piperidin-3-yl]-methylamine; compound with trifluoro-acetic acid [ No CAS ]
  • 2
  • [ 1122-72-1 ]
  • [ 90965-06-3 ]
  • [ 30413-58-2 ]
  • 3
  • [ 1122-72-1 ]
  • [ 30413-58-2 ]
  • 4
  • [ 1122-72-1 ]
  • [ 1197-10-0 ]
  • 5
  • [ 1122-72-1 ]
  • [ 119020-03-0 ]
  • C20H23N3O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium sulfate; In methanol; at 20℃; for 24h;Inert atmosphere; General procedure: To a solution of (S)-2-aminomethyl-1-N-Cbz-pyrrolidine (1.17g, 5mmol) and pyridine-2-carboxaldehyde (0.535g, 5mmol) in methanol was added some anhydrous Na2SO4, and the reaction mixture was stirred at room temperature for 24 hours, then the mixture was filtered and washed with methanol. Subsequently, NaBH4 (0.756g, 4eq) in small portions were added into the combined filtrates and the resulting mixture was stirring for 12 hours at room temperature before adding enough water to quench the reaction. After evaporation of all volatiles under reduced pressure, the aqueous layer was further extracted with CH2Cl2, the combined organic layers were dried over anhydrous Na2SO4 and the solvent was removed under reduced pressure to give yellow oil of 2a. (1.51g, 93% yield for two steps).1H NMR (CDCl3, 400 MHz): delta 8.44 (s, 1H), 7.60-7.40 (m, 1H), 7.38-7.15 (m, 6H), 7.14-7.00 (m, 1H), 5.03 (dd, J = 18Hz, 12.4 Hz, 2H), 4.15-3.61 (m, 3H), 3.44-3.25( m, 2H), 2.94-2.66 (m, 1H), 2.64-2.42 (m, 1H), 2.28 (s, 1H), 1.98-1.68 (m, 4H). 13C NMR (100 MHz, CDCl3): delta 158.69, 154.31, 148.21, 135.93, 135.38, 127.41, 126.94, 126.85, 126.76, 121.13, 121.05, 120.86, 65.74, 56.79, 54.15, 51.51, 45.89, 28.67, 22.82.
  • 6
  • [ 1122-72-1 ]
  • [ 54396-44-0 ]
  • [ 868-85-9 ]
  • dimethyl (((2-methyl-3-(trifluoromethyl)phenyl)amino)(6-methylpyridin-2-yl)methyl)phosphonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With chitosan; In neat (no solvent); at 75℃; for 0.1h;Microwave irradiation; Green chemistry; General procedure: An equimolar mixture of <strong>[54396-44-0]2-methyl-3-(trifluoromethyl)aniline</strong> (0.351 g, 0.002 mol), corresponding aldehyde (0.002 mol), dimethyl phosphite (0.18 ml, 0.002 mol) and chitosan catalyst (10 molpercent) were taken in a reaction glass tube, degassed for 10 min and microwave irradiated at 180 W for 2 min at 60 °C. The progress of the reaction was monitored by TLC using petroleum ether and ethyl acetate (3:7) as solvent. After completion of the reaction, the mixture was diluted with ethyl acetate, washed with water (2 x 15 ml) followed by brine (1 x 10 ml), dried over Na2SO4 and evaporated to dryness. The crude mass was purified by column chromatography on silicagel (100-200 mesh) by using a 7:3 mixture of ethyl acetate in hexane to afford the pure alpha-aminophosphonates.
  • 7
  • [ 1122-72-1 ]
  • [ 180683-64-1 ]
  • C18H27N3O2 [ No CAS ]
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