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[ CAS No. 40963-14-2 ] {[proInfo.proName]}

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Chemical Structure| 40963-14-2
Chemical Structure| 40963-14-2
Structure of 40963-14-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 40963-14-2 ]

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Product Details of [ 40963-14-2 ]

CAS No. :40963-14-2 MDL No. :MFCD02682920
Formula : C6H14N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :YCPQUHCGFDFLSI-UHFFFAOYSA-N
M.W : 130.19 Pubchem ID :9793773
Synonyms :

Calculated chemistry of [ 40963-14-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.61
TPSA : 69.11 ?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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : -0.22
Log Po/w (WLOGP) : -0.15
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : -0.55
Consensus Log Po/w : 0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 54.7 mg/ml ; 0.42 mol/l
Class : Very soluble
Log S (Ali) : -0.77
Solubility : 21.9 mg/ml ; 0.168 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.33
Solubility : 60.5 mg/ml ; 0.465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 40963-14-2 ]

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

Application In Synthesis of [ 40963-14-2 ]

* 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 [ 40963-14-2 ]

[ 40963-14-2 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 40963-14-2 ]
  • [ 4378-19-2 ]
  • 2
  • [ 40963-14-2 ]
  • [ 4378-19-2 ]
  • [ 90376-98-0 ]
  • 3
  • [ 40963-14-2 ]
  • [ 90376-98-0 ]
  • 4
  • [ 98-98-6 ]
  • [ 40963-14-2 ]
  • [ 898529-74-3 ]
  • 5
  • [ 40963-14-2 ]
  • [ 898529-75-4 ]
  • 6
  • [ 40963-14-2 ]
  • [ 898529-78-7 ]
  • 7
  • [ 40963-14-2 ]
  • [ 898529-79-8 ]
  • 8
  • [ 40963-14-2 ]
  • [ 898529-80-1 ]
  • 9
  • [ 40963-14-2 ]
  • [ 898529-76-5 ]
  • 10
  • [ 40963-14-2 ]
  • [ 898529-77-6 ]
  • 11
  • [ 40963-14-2 ]
  • [ 81335-74-2 ]
  • 12
  • [ 40963-14-2 ]
  • (R,S)-2,6-bis(4-isopropyl-4-methyl-4,5-dihydro-1H-imidazol-5-on-2-yl)pyridine [ No CAS ]
  • 13
  • [ 40963-14-2 ]
  • (R,S)-2,6-bis(1-benzyl-4-isopropyl-4-methyl-4,5-dihydro-1H-imidazol-5-on-2yl)pyridine [ No CAS ]
  • 15
  • [ 110-62-3 ]
  • [ 40963-14-2 ]
  • 2-butyl-4-methyl-4-(2-methylethyl)-imidazolidin-5-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% In methanol; water; EXAMPLE 8 Preparation of 2-butyl-4-methyl-4-(2-methylethyl)-imidazolidin-5-one 20.0 g of <strong>[40963-14-2]2-amino-2,3-dimethylbutyramide</strong> (>96%, 0.147 mol.) are dissolved at room temperature in 100 ml of H2 O and 50 ml of methanol and mixed with 13.2 g of valeraldehyde (0.152 mol.). The mixture is heated for 2.5 hours at 70 C. The two-phase mixture is extracted three times at room temperature using 200 ml of MIBK each time, and the combined organic phases are concentrated in vacuo. 25.3 g (97.8% (cis/trans mixture: 25:72; no assignment) of a white solid were obtained, corresponding to a yield of 82% of the theoretical yield.
  • 16
  • 5-(dimethyl acetal) [ No CAS ]
  • dimethyl 5-formyl-6-methyl-2,3-pyridinedicarboxylate [ No CAS ]
  • [ 40963-14-2 ]
  • 5-Formyl-2-(4-isopropyl-4-methyl-5-oxo-2-imidazolin-2-yl)-6-methylnicotinicacid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium tert-butylate; In toluene; EXAMPLE 2 PREPARATION OF 5-FORMYL-2-(4-ISOPROPYL-4-METHYL-5-OXO-2-IMIDAZOLIN-2-YL)-6-METHYLNICOTINIC ACID, 5-(DIMETHYL ACETAL) STR11 Potassium tert-butoxide (1.39 g, 12.4 mmol) is added to a stirred solution of dimethyl 5-formyl-6-methyl-2,3-pyridinedicarboxylate, 5-(dimethyl acetal) (1.93 g, 6.2 mmol) and <strong>[40963-14-2]2-amino-2,3-dimethylbutyramide</strong> (0.81 g, 6.2 mmol) in toluene (25 mL). The reaction is heated at 80 C. for 1 hour, cooled to room temperature and diluted with water (20 mL). The layers are separated and the aqueous solution acidified to pH 3.0 with 2N hydrochloric acid. The aqueous solution is extracted with methylene chloride (3*30 mL), the extracts dried over anhydrous magnesium sulfate and concentrated in vacuo to give the title compound as an orange solid (1.56 g, 4.5 mmol, 72% yield), mp 147-150 C., identified by IR and NMR spectral analyses.
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