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[ CAS No. 27032-63-9 ] {[proInfo.proName]}

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Chemical Structure| 27032-63-9
Chemical Structure| 27032-63-9
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Product Details of [ 27032-63-9 ]

CAS No. :27032-63-9 MDL No. :MFCD07786313
Formula : C5H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :UXJYFOOFLZGBEK-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :13590464
Synonyms :

Calculated chemistry of [ 27032-63-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.45
TPSA : 50.94 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.76
Log Po/w (XLOGP3) : 1.01
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.31 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.08 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 0.705 mg/ml ; 0.00491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 27032-63-9 ]

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

Application In Synthesis of [ 27032-63-9 ]

* 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 [ 27032-63-9 ]
  • Downstream synthetic route of [ 27032-63-9 ]

[ 27032-63-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 16110-09-1 ]
  • [ 27032-63-9 ]
YieldReaction ConditionsOperation in experiment
41% for 6 h; Reflux A solution of 2,5-dichioropyridine (13a) (7.4 g, 50.0 mmol) and hydrazine hydrate(101 mL, 3250 mmol) in Pyridine (100 mL) was heated at reflux for 6 h and concentratedin vacuum to dryness. The residue obtained was dissolved in DCM (500 mL), washed with I N aqueous NaOH (500 mL), water (3 x 500 mL). The organic layer was dried over MgSO4 filtered and concentrated in vacuum to dryness to furnish 5-chloro-2- hydrazinylpyridine (13b) (2.95 g, 20.55 mniol, 41percent yield) as light yellow solid. ‘H NMR(300 MHz, DMSO-d6)ö 7.97 (d,.J= 2.5 Hz, IH), 7.67 (s, IH), 7.50 (dd,J= 9.0, 2.6 Hz,IH), 6.73 (dd,.J= 9.0. 0.6 Hz, IH), 4.17 (s, 2H); MS (ES+) 144.2 (M+I).
Reference: [1] Journal of the American Chemical Society, 2011, vol. 133, # 17, p. 6780 - 6790
[2] Patent: US2003/187014, 2003, A1,
[3] Patent: WO2015/134998, 2015, A1, . Location in patent: Page/Page column 147
[4] Patent: US5750550, 1998, A,
[5] Patent: US4997835, 1991, A,
[6] Patent: US4622401, 1986, A,
[7] Patent: US4260767, 1981, A,
[8] Patent: EP1333031, 2003, A1,
[9] Patent: WO2012/54749, 2012, A1, . Location in patent: Page/Page column 64-65
  • 2
  • [ 40473-01-6 ]
  • [ 27032-63-9 ]
YieldReaction ConditionsOperation in experiment
82% With hydrazine hydrate In isopropyl alcohol for 10 h; Reflux Hydrazine hydrate(45 ml, 0.9 mol) and 2-PrOH (45 ml) were added to 2-bromo-5-chloropyridine (3) (22.43 g, 0.117 mol), and the mixturewas refluxed for 10 h. The solvent was evaporated underreduced pressure, the obtained residue was suspended inwater (50 ml), filtered, washed with ice water (2×20 ml), and air-dried. Yield 13.78 g (82percent), white crystals, mp 124–125° (MeOH) (mp 123–125° (benzene)11). Rf 0.45(EtOAc–CHCl3, 1:1). 1H NMR spectrum (CDCl3), δ, ppm(J, Hz): 3.81 (2, br. s, NH2); 5.88 (1, br. s, NH); 6.71(1, d, J = 8.8, H-3); 7.45 (1, dd, J = 8.8, J = 2.3, H-4);8.07 (1H, d, J = 2.3, H-6). 13C NMR spectrum (CDCl3),δ, ppm: 107.3; 118.9; 135.9; 144.4; 158.8.
Reference: [1] Chemistry of Heterocyclic Compounds, 2017, vol. 53, # 2, p. 196 - 206[2] Khim. Geterotsikl. Soedin., 2017, vol. 53, # 2, p. 196 - 206,11
  • 3
  • [ 1072-98-6 ]
  • [ 27032-63-9 ]
Reference: [1] Chemistry of Heterocyclic Compounds, 2017, vol. 53, # 2, p. 196 - 206[2] Khim. Geterotsikl. Soedin., 2017, vol. 53, # 2, p. 196 - 206,11
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