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[ CAS No. 1075-62-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1075-62-3
Chemical Structure| 1075-62-3
Chemical Structure| 1075-62-3
Structure of 1075-62-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1075-62-3 ]

CAS No. :1075-62-3 MDL No. :MFCD01099052
Formula : C7H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CCVCJYWIEHEXOR-UHFFFAOYSA-N
M.W : 151.17 Pubchem ID :3767345
Synonyms :

Calculated chemistry of [ 1075-62-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 42.95
TPSA : 68.01 Ų

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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 0.44
Log Po/w (MLOGP) : 0.15
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 13.3 mg/ml ; 0.0881 mol/l
Class : Very soluble
Log S (Ali) : -0.99
Solubility : 15.5 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.04
Solubility : 1.39 mg/ml ; 0.0092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1075-62-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1075-62-3 ]

* 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 [ 1075-62-3 ]
  • Downstream synthetic route of [ 1075-62-3 ]

[ 1075-62-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1075-62-3 ]
  • [ 45644-21-1 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, # 5, p. 1007 - 1010
  • 2
  • [ 1075-62-3 ]
  • [ 19798-81-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, # 5, p. 1007 - 1010
  • 3
  • [ 141-86-6 ]
  • [ 75-36-5 ]
  • [ 1075-62-3 ]
YieldReaction ConditionsOperation in experiment
76% at 0 - 20℃; for 1 h; Preparation 44. N- (6-Amino-pyridin-2-yl) acetamide; Dissolve 2,6-diaminopyridine (9.822 g, 90 mmol) in dioxane (100 mL) and cool to 0°C. Add acetyl chloride (2.355 g, 2.1 mL, 30 mmol) slowly and stir for 1 hr. at 0°C. Remove the ice bath and stir at room temperature overnight. Quench the reaction mixture with saturated NaHCO3 solution, extract with ethylacetate three times. Combine the organic layers, dry over Na2S04, filter, and concentrate to give a solid. Chromatography on silica gel, eluting with a gradient of 60-70percent ethylacetate in hexanes affords the title intermediate (3.45 g, 76percent): mass spectrum (ion spray): m/z = 152. 1 (M+1) ; 1H NMR (CDC13, ppm): 7.49 (m, 3H), 6.28 (d, 1H), 4.31 (s, br, 2H), 2.19 (s, 3H).
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 2, p. 711 - 719
[2] Patent: WO2005/35499, 2005, A1, . Location in patent: Page/Page column 46
[3] Journal of the American Chemical Society, 2016, vol. 138, # 50, p. 16228 - 16231
[4] Journal of the American Chemical Society, 1947, vol. 69, p. 1147,1148
  • 4
  • [ 141-86-6 ]
  • [ 108-24-7 ]
  • [ 1075-62-3 ]
Reference: [1] Soft Matter, 2013, vol. 9, # 21, p. 5196 - 5206
[2] Journal of Fluorescence, 2012, vol. 22, # 4, p. 1033 - 1046
[3] Angewandte Chemie, 1995, vol. 107, # 21, p. 2589 - 2592
[4] Patent: WO2016/206101, 2016, A1, . Location in patent: Page/Page column 66
  • 5
  • [ 1075-62-3 ]
  • [ 1597-32-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1999, vol. 36, # 5, p. 1123 - 1127
  • 6
  • [ 1075-62-3 ]
  • [ 25218-99-9 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1981, vol. 18, # 5, p. 1007 - 1010
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