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[ CAS No. 39217-08-8 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 39217-08-8
Chemical Structure| 39217-08-8
Chemical Structure| 39217-08-8
Structure of 39217-08-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 39217-08-8 ]

CAS No. :39217-08-8 MDL No. :MFCD07363739
Formula : C5H6ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :PWOIYBVEDIFBEO-UHFFFAOYSA-N
M.W : 143.57 Pubchem ID :285736
Synonyms :

Calculated chemistry of [ 39217-08-8 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.06
TPSA : 64.93 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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : 0.63
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 4.47 mg/ml ; 0.0311 mol/l
Class : Very soluble
Log S (Ali) : -1.38
Solubility : 5.96 mg/ml ; 0.0415 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 1.81 mg/ml ; 0.0126 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 39217-08-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P261-P272-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P333+P313-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301-H319-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 39217-08-8 ]

* 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 [ 39217-08-8 ]
  • Downstream synthetic route of [ 39217-08-8 ]

[ 39217-08-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 39217-08-8 ]
  • [ 14036-06-7 ]
  • [ 2770-01-6 ]
Reference: [1] Patent: EP1690863, 2006, A1, . Location in patent: Page/Page column 120-121
  • 2
  • [ 39217-08-8 ]
  • [ 122-51-0 ]
  • [ 2770-01-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 3
  • [ 39217-08-8 ]
  • [ 3243-24-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 22, p. 5941 - 5952
  • 4
  • [ 39217-08-8 ]
  • [ 36258-82-9 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1935, vol. 518, p. 274,287
[2] Roczniki Chemii, 1956, vol. 30, p. 1139,1144[3] Chem.Abstr., 1957, p. 12089
  • 5
  • [ 39217-08-8 ]
  • [ 1334411-79-8 ]
Reference: [1] Patent: WO2011/113802, 2011, A2,
[2] Patent: WO2011/113802, 2011, A2,
[3] Patent: WO2011/113802, 2011, A2,
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 18, p. 4370 - 4376
[5] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 18, p. 4370 - 4376
  • 6
  • [ 39217-08-8 ]
  • [ 924-44-7 ]
  • [ 1600511-79-2 ]
YieldReaction ConditionsOperation in experiment
570 mg for 24 h; Reflux A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to −20° C. for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent acetonitrile/0.1percent trifluoroacetic acid in water/0.1percent trifluoroacetic acid, to afford the title compound (570 mg, 3.14 mmol). MS m/z=182 (M+H).
570 mg for 24 h; Reflux A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to -20 °C for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percento acetonitrile/0.1 percent trifluoroacetic acid in water/0.1percent TFA, to afford the title compound (570 mg, 3.14 mmol). MS m/z = 182 (M+H) +
570 mg for 24 h; Reflux A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in ethanol (34.8 mL) was stirred at reflux for 24 hours. The solution was cooled to −20° C. for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with ethanol. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent acetonitrile/0.1percent trifluoroacetic acid in water/0.1percent trifluoroacetic acid, to afford the title compound (570 mg, 3.14 mmol). MS m/z=182 (M+H).
570 mg for 24 h; Reflux A suspension 2-chloropyridine-3,4-diamine (2.5 g, 17.41 mmol) and a 50percent solution of ethyl glyoxalate in toluene (3.45 mL, 17.41 mmol) in EtOH (34.8 mL) was stirred at reflux for 24 h. The solution was cooled to -20 °C for 16 hours, and the resulting precipitate was collected by vacuum filtration and rinsed with EtOH. The crude product was purified via reverse-phase HPLC, eluting with 5-50percent ACN/0.1 percent TFA in water/0.1 percent TFA, to afford the title compound (570 mg, 3.14 mmol). MS m/z = 182 (M+H) +.

Reference: [1] Patent: US2014/107109, 2014, A1, . Location in patent: Page/Page column
[2] Patent: US2014/213581, 2014, A1, . Location in patent: Paragraph 0615
[3] Patent: US2014/249104, 2014, A1, . Location in patent: Page/Page column
[4] Patent: WO2014/138484, 2014, A1, . Location in patent: Page/Page column 140; 141
[5] Patent: US2015/38497, 2015, A1, . Location in patent: Paragraph 0779
[6] Patent: WO2016/22724, 2016, A1, . Location in patent: Page/Page column 259; 260
[7] Patent: US2017/174679, 2017, A1,
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