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[ CAS No. 34552-13-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34552-13-1
Chemical Structure| 34552-13-1
Chemical Structure| 34552-13-1
Structure of 34552-13-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34552-13-1 ]

CAS No. :34552-13-1 MDL No. :MFCD03427656
Formula : C6H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :CQKIBEOVARIBDN-UHFFFAOYSA-N
M.W : 142.59 Pubchem ID :2734422
Synonyms :

Calculated chemistry of [ 34552-13-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.62
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) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 1.5
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 0.981 mg/ml ; 0.00688 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.7 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.324 mg/ml ; 0.00227 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 34552-13-1 ]

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

Application In Synthesis of [ 34552-13-1 ]

* 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 [ 34552-13-1 ]
  • Downstream synthetic route of [ 34552-13-1 ]

[ 34552-13-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 23056-40-8 ]
  • [ 34552-13-1 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 19, p. 9433 - 9439
[2] Patent: WO2006/42102, 2006, A2, . Location in patent: Page/Page column 49-50
  • 2
  • [ 34552-13-1 ]
  • [ 59782-87-5 ]
Reference: [1] European Journal of Medicinal Chemistry, 2015, vol. 92, p. 818 - 838
  • 3
  • [ 34552-13-1 ]
  • [ 59782-90-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 37, p. 9755 - 9758
  • 4
  • [ 557-21-1 ]
  • [ 34552-13-1 ]
  • [ 1001635-30-8 ]
YieldReaction ConditionsOperation in experiment
65% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 105℃; for 20 h; Inert atmosphere Under an argon atmosphere, in a 20 mL vial, 1.0 g (7 mmol, 1 equiv.) of 2-chloro-5-methylpyridin-3-amine was dissolved in 15 mL of anhydrous DMF. 821 mg (7 mmol, 1 equiv.) of Zn(CN)2 were added. Next the solution was degassed for 10 minutes and 405 mg (0.35 mmol, 0.05 equiv.) of tetrakis(triphenylphosphino) palladium(0) were added. The mixture was heated to 105° C. for 20 hours. The reaction mixture was filtered on celite and evaporated in vacuo. The crude residue was then purified by chromatography column on silica gel under pressure (AE/EP 2/8) allowing isolation of a white solid with a yield of 65percent. MP: 154° C. Infrared (Diamand ATR, cm−1) ν: 3404, 2216, 1600, 1465, 1339, 1230, 858, 739; 1H NMR (400 MHz, CDCl3) δ: 2.34 (m, 3H, CH3), 4.37 (bs, 2H, NH2), 6.93 (m, 1H, Harom), 7.93 (m, 1H, Harom); 13C NMR (101 MHz, CDCl3) δ: 28.7 (CH3), 114.9 (CH), 116.3 (CN), 122.6 (CH), 138.6 (Cq), 142.2 (CH), 146.3 (Cq)
Reference: [1] Patent: US2015/203489, 2015, A1, . Location in patent: Paragraph 0660; 0661
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