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[ CAS No. 139022-27-8 ] {[proInfo.proName]}

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Chemical Structure| 139022-27-8
Chemical Structure| 139022-27-8
Structure of 139022-27-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 139022-27-8 ]

CAS No. :139022-27-8 MDL No. :MFCD09994632
Formula : C7H5FN2 Boiling Point : -
Linear Structure Formula :- InChI Key :ORLNGHHPODFQRV-UHFFFAOYSA-N
M.W : 136.13 Pubchem ID :15144311
Synonyms :

Calculated chemistry of [ 139022-27-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.15
TPSA : 17.3 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.89
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.409 mg/ml ; 0.00301 mol/l
Class : Soluble
Log S (Ali) : -1.84
Solubility : 1.95 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.632 mg/ml ; 0.00465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 139022-27-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 139022-27-8 ]

* 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 [ 139022-27-8 ]
  • Downstream synthetic route of [ 139022-27-8 ]

[ 139022-27-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 107-20-0 ]
  • [ 21717-96-4 ]
  • [ 139022-27-8 ]
YieldReaction ConditionsOperation in experiment
72% for 2 h; Reflux To a solution of 2-amino-5-fluoropyridine (10 g) in ethanol (200 mL), a solution of chloroacetaldehyde 50percent in water (56 mL, 4.0 equiv.) was added. The reaction mixture was heated at reflux 2 Hrs, then was concentrated under reduced pressure to 100 mL. The residue was diluted in AcOEt (100 mL) and washed with a saturated aqueous solution of NaHCO3 (2* 150 mL). The combined aqueous were saturated with NaHCO3 and extracted back with AcOEt (2*100 mL). The combined organic layers were washed with brine (100 mL), dried over Na2SO4 and concentrated under reduced pressure. Purification by flash-chromatography (MeOH 2.5percent in CH2Cl2) afforded the product as a cream solid (8.7 g, 72percent). M/Z (M+H)+ = 137.
Reference: [1] Patent: EP2210891, 2010, A1, . Location in patent: Page/Page column 71
  • 2
  • [ 21717-96-4 ]
  • [ 17157-48-1 ]
  • [ 139022-27-8 ]
Reference: [1] Patent: WO2010/33978, 2010, A2, . Location in patent: Page/Page column 33
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