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[ CAS No. 79098-75-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 79098-75-2
Chemical Structure| 79098-75-2
Chemical Structure| 79098-75-2
Structure of 79098-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79098-75-2 ]

CAS No. :79098-75-2 MDL No. :MFCD11043062
Formula : C13H17N3O Boiling Point : -
Linear Structure Formula :- InChI Key :KSTFHYBYFDYWSD-UHFFFAOYSA-N
M.W : 231.29 Pubchem ID :11042597
Synonyms :

Calculated chemistry of [ 79098-75-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.57
TPSA : 44.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 0.81
Log Po/w (WLOGP) : 0.3
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.98
Solubility : 2.42 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (Ali) : -1.32
Solubility : 11.0 mg/ml ; 0.0475 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.44
Solubility : 0.0836 mg/ml ; 0.000361 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 79098-75-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79098-75-2 ]

* 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.

  • Upstream synthesis route of [ 79098-75-2 ]
  • Downstream synthetic route of [ 79098-75-2 ]

[ 79098-75-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 79098-88-7 ]
  • [ 79098-75-2 ]
YieldReaction ConditionsOperation in experiment
100% With palladium 10% on activated carbon; hydrogen In methanol for 48 h; 120 mg of palladium on charcoal (10 wt percent) is added to a solution of 1.2 g (3.7 mmol) of 3-(1-benzyl-piperidin-4-yl)-3,4-dihydro-1H-quinazolin-2-one in 30 ml of methanol, previously degassed with nitrogen. The mixture is then placed under a dihydrogen atmosphere for 48 hours and then filtered on Celite. The filtrate is concentrated under vacuum to give 0.9 g (100percent) of 3-piperidin-4-yl-3,4-dihydro-1H-quinazolin-2-one in the form of a white solid.
85% With hydrogen In ethanol at 60℃; 3,4-dihydro-3-[1-(phenylmethyl)-4-piperidinyl]-2(1H)-quinazoline (52 g, 0.16 mol, 1.0 eq.) is dissolved in ethanol (260 ml) and hydrogenated in the presence of palladium/charcoal (20.8 g, 50percent moistened with water) at 60° C. and 2 bar. After the catalyst has been filtered off the solvent mixture (ethanol, toluene) is distilled off in vacuo at a maximum temperature of 70° C. and the residue is combined first with methanol (52 ml), then with MtBE (170 ml) and the mixture is refluxed for at least 30 minutes. The substance crystallises from the solution which has been cooled to below 0° C., is filtered off, washed with MtBE (70 ml) and dried in vacuo. Yield: 31.5 g (85percent of th.) Physicochemical characterisation of 3,4-dihydro-3-(4-piperidinyl)-2(1H)-quinazoline: M.p.: 195° C. Purity: 99.7percent HPLC peak area, Chromatographic Conditions: Constant flow pump, gradient system, e.g. HP1090 injection system: automatic feed system, e.g. HP1090 injection volume: 5 μl column: 250.x.4.6 mm in diameter. stationary phase: Nucleosil C18 AB; 5 μm mobile phase: solvent A: 0.5percent KH2PO4, pH 3.0 solvent B: methanol/acetonitrile 50/50 equilibration time: 8 minutes run time: 45 minutes oven temperature: ambient temperature throughflow: 0.8 ml/minute detector: UV-detector, e.g. DAD, HP1040, cell 10 mm measuring wavelength: 254 nm
Reference: [1] Patent: US2018/50992, 2018, A1, . Location in patent: Paragraph 0404
[2] Patent: US2005/192230, 2005, A1, . Location in patent: Page/Page column 5
[3] Patent: WO2005/77931, 2005, A2, . Location in patent: Page/Page column 12-13
[4] Patent: US6344/449, 2002, B1, . Location in patent: Example A4f)
[5] Patent: US6344449, 2002, B1, . Location in patent: Example A4f)
  • 2
  • [ 79099-03-9 ]
  • [ 530-62-1 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: WO2011/143444, 2011, A2, . Location in patent: Page/Page column 8; 87-90
  • 3
  • [ 960221-97-0 ]
  • [ 79098-75-2 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 36, p. 3389 - 3391
  • 4
  • [ 50541-93-0 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: WO2011/143444, 2011, A2,
[2] Patent: US2018/50992, 2018, A1,
  • 5
  • [ 552-89-6 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: WO2011/143444, 2011, A2,
  • 6
  • [ 98754-28-0 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: WO2011/143444, 2011, A2,
  • 7
  • [ 83425-16-5 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: US2018/50992, 2018, A1,
  • 8
  • [ 79099-03-9 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: US2018/50992, 2018, A1,
  • 9
  • [ 68790-38-5 ]
  • [ 79098-75-2 ]
Reference: [1] Patent: US2018/50992, 2018, A1,
  • 10
  • [ 79098-98-9 ]
  • [ 79098-75-2 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 36, p. 3389 - 3391
  • 11
  • [ 79099-07-3 ]
  • [ 79098-75-2 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 36, p. 3389 - 3391
  • 12
  • [ 4403-69-4 ]
  • [ 79098-75-2 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 36, p. 3389 - 3391
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