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[ CAS No. 19842-07-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19842-07-0
Chemical Structure| 19842-07-0
Chemical Structure| 19842-07-0
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Product Details of [ 19842-07-0 ]

CAS No. :19842-07-0 MDL No. :MFCD09757479
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OQTNJLQWOVTCPV-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :9812777
Synonyms :

Calculated chemistry of [ 19842-07-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.41
TPSA : 38.91 Ų

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 1.45
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.89
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.94
Solubility : 1.41 mg/ml ; 0.0115 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 1.64 mg/ml ; 0.0134 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.41
Solubility : 0.474 mg/ml ; 0.00388 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 19842-07-0 ]

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

Application In Synthesis of [ 19842-07-0 ]

* 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 [ 19842-07-0 ]
  • Downstream synthetic route of [ 19842-07-0 ]

[ 19842-07-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1072-97-5 ]
  • [ 557-20-0 ]
  • [ 19842-07-0 ]
YieldReaction ConditionsOperation in experiment
99% at 20℃; for 75 h; Heating / reflux 2-Amino-5-ethylpyridineDiethylzinc (24 mL of IM solution in hexane; 24 mmol) was added dropwise to a solution of 2-amino-5-bromopyridine (2.0 g, 11.6 mmol) and Pd(dppf)Cl2*CH2Cl2(225 mg, 0.28 mmol) in degassed dioxane (45 mL). The mixture was stirred at rt for 2 h, heated at reflux for 3 h and stirred at rt for 70 h under argon. The mixture was poured into NaCl (sat., aq.; 150 mL) and extracted with EtOAc (4x100 mL).The combined organic phases were washed with NaCl (sat., aq.; 100 mL), dried(Na2SO4) and concentrated. The residue was purified by chromatography(EtO Ac/heptane, then MeOH/EtOAc) to give the title compound. Yield: 1.40 g (99 percent).1H NMR (DMSO-d6, 400 MHz) δ 7.74 (s, IH), 7.25 (dd, IH), 6.40 (d, IH)5 5.67 (br. s, 2H), 2.39 (q, 2H), 1.10 (t, 3H).
99% at 20℃; for 75 h; Heating / reflux Diethylzinc (24 mL of IM solution in hexane, 24 mmol) was added dropwise to a solution of 2-amino-5-bromopyridine (2.0 g, 11.6 mmol) and Pd(dppf)Cl2-CH2Cl2 (225 mg, 0.28 mmol) in degassed dioxane (45 mL). The mixture was stirred at rt for 2 h, then heated at reflux for 3 h and stirred at rt for 70 h under an argon atmosphere. The mixture was poured into NaCl (aq., sat.; 150 mL) and extracted with EtOAc (4x100 mL). The combined extracts were washed with NaCl (aq., sat.; 100 mL), dried (Na2SO4) and concentrated. The crude product was purified by chromatography (EtO Ac/heptane, then MeOH/EtOAc) to give the title compound (1.40 g, 99 percent).1H NMR (DMSO-d6, 400 MHz) δ 7.74 (s, IH), 7.25 (dd, IH)5 6.40 (d, IH), 5.67 (br. s, 2H), 2.39 (q, 2H), 1.10 (t, 3H).
Reference: [1] Patent: WO2007/51981, 2007, A1, . Location in patent: Page/Page column 60
[2] Patent: WO2007/51982, 2007, A1, . Location in patent: Page/Page column 52
  • 2
  • [ 62114-80-1 ]
  • [ 19842-07-0 ]
Reference: [1] Patent: WO2004/96810, 2004, A1, . Location in patent: Page 174
[2] Patent: EP1382603, 2004, A1, . Location in patent: Page 164
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