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[ CAS No. 1072-63-5 ] {[proInfo.proName]}

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Chemical Structure| 1072-63-5
Chemical Structure| 1072-63-5
Structure of 1072-63-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1072-63-5 ]

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Product Details of [ 1072-63-5 ]

CAS No. :1072-63-5 MDL No. :MFCD00005297
Formula : C5H6N2 Boiling Point : -
Linear Structure Formula :N2C3H3CHCH2 InChI Key :OSSNTDFYBPYIEC-UHFFFAOYSA-N
M.W : 94.11 Pubchem ID :66171
Synonyms :

Calculated chemistry of [ 1072-63-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 28.61
TPSA : 17.82 ?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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.87
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 0.69
Consensus Log Po/w : 0.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.22
Solubility : 5.67 mg/ml ; 0.0603 mol/l
Class : Very soluble
Log S (Ali) : -0.48
Solubility : 31.5 mg/ml ; 0.335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 16.1 mg/ml ; 0.171 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 1072-63-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P201-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313 UN#:3267
Hazard Statements:H302-H318-H360 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 1072-63-5 ]

* 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 [ 1072-63-5 ]

[ 1072-63-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 1072-63-5 ]
  • [ 2530-85-0 ]
  • Polymer, 5 mol percent trialkoxysilyl group; monomer(s): vinylimidazole; [3-(methacryloxy)propyl]trimethoxysilane [ No CAS ]
  • 2
  • [ 1072-63-5 ]
  • [ 500-22-1 ]
  • [ 45887-08-9 ]
YieldReaction ConditionsOperation in experiment
56% [0229] 3- (1H-Pyrazol-3-yl) pyridine (27). (See Figure 10. ) To a solution of nicotinaldehyde (2. 0 mL, 21.2 mmol) in 95% EtOH (20 mL) was added 2-tosylhydrazine (3.95 g, 21.2 mmol) and the resultant solution was stirred at room temperature for 2 h. To the solution was added aqueous sodium hydroxide (5 N, 4.2 mL, 21.2 mmol) and the solution was stirred for twenty minutes. To the solution was added 1-vinylimidazole (9.6 mL, 106 mmol) and the resultant solution was warmed to 50 C and stirred under an argon atmosphere for 96 h. The solution was poured into a water/EtOAc mixture (1: 1,100 mL), the organic fraction was collected and the aqueous fraction was extracted with EtOAc (2 x 50 mL). The combined organic fractions were dried (Na2S04), filtered and the solvent was removed in vacuo. The crude material was chromatographed on silica gel (EtOAc/Hex, 50/50, Rf= 0.08) to afford the title compound 27 (1.73 g, 56% yield) as a pale white oil : 1H NMR (CDC13) 8 9.03 (m, 1H), 8.52 (m, 1H), 8.06 (m, 1H), 7.59 (d, J= 2.2 Hz, 1H), 7.29 (m, 1H); 6.61 (d, J= 2.5 Hz, 1H) ; LRMS (ESI) m/z calcd for C8H8N3 [M + H] + 146, found 146.
  • 3
  • [ 1072-63-5 ]
  • [ 59844-05-2 ]
YieldReaction ConditionsOperation in experiment
40% The aldehyde 1 (1.5 mmol) was added to a solution of p-Toluenesulfonyl hydrazide (1.5 mmol) in acetonitrile (250 mL). After the mixture was stirred for 3 h at room temperature, a solution of 5 N NaOH (1.5 mmol) was added and the mixture was stirred for a further 20 min. The N-vinylimidazole (7.5 mmol) was added, and the mixture was stirred at 50 C. for 2 days. The volatiles were evaporated under reduced pressure, and the residue was dissolved in a 1:1 mixture of H2O-EtOAc (70 mL). The organic layer was separated and dried over Na2SO4. After filtration and removal of the solvent under reduced pressure, the crude material was purified by flash chromatography on silica gel to give pure product 2 in 40% yield. 1H NMR: δ 7.71 (d, J=8 Hz, 1H), 7.69 (d, J=8 Hz, 1H), 7.59 (d, J=2.5 Hz, 1H), 7.58 (t, J=7.5 Hz, 1H), 7.47 (t, J=7.5 Hz, 1H), 6.47 (d, J=2.5 Hz, 1H). LC-MS: (4.01 min, m/z, ES+): calcd: 189.05; Found: 190.08.
  • 4
  • [ 1072-63-5 ]
  • [ 4761-00-6 ]
  • [ 1408209-13-1 ]
YieldReaction ConditionsOperation in experiment
92% In 1,4-dioxane; at 60℃; for 24h;Inert atmosphere; Schlenk technique; Glovebox; To a solution of <strong>[4761-00-6]2-(bromomethyl)-1,3,5-trimethylbenzene</strong> (1.0 g, 4.69 mmol ) in 1,4-dioxane (10 mL), was slowly added vinylimidazole (0.463 g, 4.92 mmol) and the reaction mixture was stirred at 60 C for one day. The white compound was collected by cannula filtration, washed with acetone, diethyl ether, and dried in vacuo. Yield: 1.33 g (92% based on <strong>[4761-00-6]2-(bromomethyl)-1,3,5-trimethylbenzene</strong>). M.pt.:181-183 C. Anal. (%):Calcd. : for C15H19N2Br (306.07): C, 58.8; H, 6.3; N,9.2;found: C, 58.4; H, 6.4; N, 9.0. FT-IR (neat, cm-1 ): nu = 3056, 2989, 2961, 2155, 1572, 1542, 1455, 1339, 1163, 1143, 1114, 1087, 1049, 1030, 976, 949. 1H NMR (400 MHz, CDCl3): delta = 10.78 (s, 1H, 2-ImH), 8.07and 6.91 (s, 2 1H, 4,5 ImH), 7.40-7.46 (dd, 3JHH=8.7 Hz, JHH= 15.6 Hz, 1H, VinylH), 6.87 (s, 2H, ArH),5.98-6.03 (dd, 2JHH= 3.0 Hz, 3JHH = 15.7 Hz,1H, VinylH), 5.57 (s, 2H, ArCH N), 5.30-5.33(dd, 2JHH = 3.0 Hz, 3JHH = 8.7 Hz, 1H, VinylH), 2.23 (s, 9H, ArCH3) ppm. 13C NMR (100 MHz, CDCl3): delta = 139.96, 137.91 (ArC), 135.21 (2-ImC), 129.84 (ArC), 128.17 (vinyl CH), 124.71 (ArC), 121.01,119.78 (4,5-ImC), 109.95 (vinyl CH2), 47.99 (ArCH2N),20.88 (Ar CH3), 19.73 (2 Ar CH3) ppm.
  • 6
  • [ 1072-63-5 ]
  • [ 1194-21-4 ]
  • 3-(2-amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-vinyl-1H-imidazolium chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
47% In 1,2-dichloro-benzene; for 1.5h;Reflux; 4.3 3-(2-Amino-6-oxo-1,6-dihydropyrimidin-4-yl)-1-vinyl-1H-imidazolium chloride (10b) A solution of 146 mg (1.0 mmol) of <strong>[1194-21-4]2-amino-6-chloropyrimidin-4(3H)-one</strong> and 282 mg (3.0 mmol) of 1-vinyl-1H-imidazol in 15 mL of 1,2-dichlorobenzene was heated under reflux for 1.5 h. After cooling, a fine, white solid precipitated which was filtered off and thoroughly washed with ethyl acetate. Yield: 113 mg (47percent). Dec>238 °C. 1H NMR (400 MHz, DMSO-d6): delta=5.53 (dd, J=2.5/8.7 Hz, 1H, -CH=CH2), 6.11 (dd, J=2.5/15.6 Hz, 1H, -CH=CH2), 6.23 (s, 1H), 7.40 (dd, J=8.7/15.6 Hz, 1H, -CH=CH2), 7.45 (s, 2H, NH2), 8.41-8.44 (m, 2H, 4'-H, 5'-H), 10.05 (m, 1H, 2'-H), 11.66 (s, 1H, NH) ppm 13C NMR (100 MHz, DMSO-d6): delta=99.3, 110.0, 119.5, 119.9, 128.8, 134.3, 152.8, 156.3, 162.8 ppm. IR (ATR) 3462, 3090, 2707, 1634, 980, 762, 564 cm-1. MS (ESI-MS): m/z=204.0. HR-ESI-MS [C9H10N5O]: 204.0884, calcd 204.0885.
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