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[ CAS No. 17965-80-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17965-80-9
Chemical Structure| 17965-80-9
Chemical Structure| 17965-80-9
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Product Details of [ 17965-80-9 ]

CAS No. :17965-80-9 MDL No. :MFCD01105747
Formula : C8H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :WVXADFXJVONWJY-UHFFFAOYSA-N
M.W : 145.16 Pubchem ID :589355
Synonyms :

Calculated chemistry of [ 17965-80-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.94
TPSA : 51.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.33
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.22
Log Po/w (MLOGP) : 0.66
Log Po/w (SILICOS-IT) : 1.26
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.61 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.53
Solubility : 4.27 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.164 mg/ml ; 0.00113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 17965-80-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 17965-80-9 ]

* 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 [ 17965-80-9 ]
  • Downstream synthetic route of [ 17965-80-9 ]

[ 17965-80-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 4318-76-7 ]
  • [ 56-81-5 ]
  • [ 17965-80-9 ]
YieldReaction ConditionsOperation in experiment
41% With sulfuric acid; sodium 3-nitrobenzenesulfonate In water at 135℃; for 16 h; b.
1,5-Naphthyridin-2-amine
A mixture of pyridine-2,5-diamine (5.2 g, 33.9 mmol), glycerol (15.6 g, 169.5 mmol), sodium 3-nitrobenzenesulphonate (15.2 g, 67.8 mmol), sulfuric acid (20 mL) and water (30 mL) was heated to 135° C. and stirred for 16 h.
The mixture was cooled to room temperature and then poured into ice/water (150 g).
The pH of the mixture was adjusted to ~9 with saturated aqueous NaOH solution.
Then the mixture was extracted with EtOAc (3*100 mL) and the combined organic layers were dried over anhydrous sodium sulfate and concentrated under reduce pressure to give the crude product, which was purified by silica gel column chromatography (eluting with DCM/MeOH v/v 20:1) to afford the product as a yellow solid (2.0 g, yield 41percent). ESI MS: m/z 146 [M+H]+. 1H NMR (400 MHz, DMSO-d6): δ 8.50 (dd, J=1.6 Hz, 4.4 Hz, 1H), 7.94 (d, J=8.8 Hz, 1H), 7.82-7.80 (m, 1H), 7.47 (dd, J=4.0 Hz, 8.4 Hz, 1H), 7.00 (d, J=9.2 Hz, 1H), 6.72 (s, 2H).
Reference: [1] Patent: US2012/178748, 2012, A1, . Location in patent: Page/Page column 47
[2] Yakugaku Zasshi, 1942, vol. 62, p. 257,265; dtsch. Ref. S. 66[3] Chem.Abstr., 1951, p. 2950
[4] Patent: WO2011/150156, 2011, A2, . Location in patent: Page/Page column 133
  • 2
  • [ 4214-76-0 ]
  • [ 17965-80-9 ]
Reference: [1] Patent: US2012/178748, 2012, A1,
  • 3
  • [ 254-79-5 ]
  • [ 17965-80-9 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1879,1882
[2] Journal of Organic Chemistry, 1981, vol. 46, # 10, p. 2134 - 2137
  • 4
  • [ 152562-95-3 ]
  • [ 17965-80-9 ]
Reference: [1] Liebigs Annalen der Chemie, 1993, # 5, p. 471 - 476
  • 5
  • [ 462-08-8 ]
  • [ 17965-80-9 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1879,1882
  • 6
  • [ 17965-80-9 ]
  • [ 10261-82-2 ]
Reference: [1] Journal of the Chemical Society, 1954, p. 1879,1882
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