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[ CAS No. 347418-42-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 347418-42-2
Chemical Structure| 347418-42-2
Chemical Structure| 347418-42-2
Structure of 347418-42-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 347418-42-2 ]

CAS No. :347418-42-2 MDL No. :MFCD09750157
Formula : C4H2ClFN2 Boiling Point : -
Linear Structure Formula :- InChI Key :APSSAJKZELMQNM-UHFFFAOYSA-N
M.W : 132.52 Pubchem ID :17893713
Synonyms :

Calculated chemistry of [ 347418-42-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 27.0
TPSA : 25.78 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) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 1.69
Log Po/w (MLOGP) : 0.62
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.29 mg/ml ; 0.00976 mol/l
Class : Soluble
Log S (Ali) : -1.4
Solubility : 5.27 mg/ml ; 0.0398 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.51
Solubility : 0.407 mg/ml ; 0.00307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 347418-42-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302-H315-H320-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 347418-42-2 ]

* 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 [ 347418-42-2 ]
  • Downstream synthetic route of [ 347418-42-2 ]

[ 347418-42-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 671-35-2 ]
  • [ 347418-42-2 ]
Reference: [1] Russian Journal of Organic Chemistry, 2000, vol. 36, # 9, p. 1373 - 1387
[2] Patent: WO2011/110198, 2011, A1, . Location in patent: Page/Page column 13
  • 2
  • [ 347418-42-2 ]
  • [ 811450-26-7 ]
YieldReaction ConditionsOperation in experiment
58% With ammonia In methanol Pre Step A
5-Fluoro-4-pyrimidinamine
A mixture of 4-chloro-5-fluoropyrimidine (200 mg, 1.509 mmol) and ammonia (3.3 ml, 45.3 mmol) in methanol (580 μl) was heated to 110° C. via a microwave reactor for 30 min.
The reaction was filtered and the solid was dried to give 5-fluoro-4-pyrimidinamine (100 mg, 0.875 mmol, 58percent yield) as a white solid. MS (ES+) m/z 114.1 (MH+).
Reference: [1] Patent: US2013/345120, 2013, A1, . Location in patent: Page/Page column
[2] Patent: US8901119, 2014, B2, . Location in patent: Page/Page column
  • 3
  • [ 347418-42-2 ]
  • [ 1398751-67-1 ]
  • [ 811450-26-7 ]
YieldReaction ConditionsOperation in experiment
58% With ammonia In methanol Pre Step A
5-Fluoro-4-pyrimidinamine
A mixture of 4-chloro-5-fluoropyrimidine (200 mg, 1.509 mmol) and ammonia (3.27 ml, 45.3 mmol) in methanol (580 μl) was heated to 110° C. via a microwave reactor for 30 min.
The reaction was filtered to provide a solid.
The solid was dried to give 5-fluoro-4-pyrimidinamine (100 mg, 0.875 mmol, 58percent yield) as a white solid. MS (ES+) m/z 114.1 (MH+).
5-fluoro-4-pyrimidinamine (42.3 mg, 0.374 mmol). MS (ES+) m/z 407.3 (MH+).
1H NMR (400 MHz, METHANOL-d4) δ ppm 1.02-1.22 (m, 2H) 1.36-1.66 (m, 5H) 1.70-1.99 (m, 4H) 3.09-3.22 (m, 1H) 3.33-3.45 (m, 1H) 3.55 (dd, J=14.15, 4.55 Hz, 1H) 3.74-4.04 (m, 2H) 5.16 (dd, J=11.62, 5.31 Hz, 1H) 7.12 (s, 1H) 7.89 (s, 0.7H) 8.21 (s, 0.3H) 8.64 (d, J=3.03 Hz, 1H) 8.71 (d, J=2.02 Hz, 1H)
Reference: [1] Patent: US2013/345120, 2013, A1, . Location in patent: Page/Page column
[2] Patent: US8901119, 2014, B2, . Location in patent: Page/Page column
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