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[ CAS No. 82671-03-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 82671-03-2
Chemical Structure| 82671-03-2
Chemical Structure| 82671-03-2
Structure of 82671-03-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 82671-03-2 ]

CAS No. :82671-03-2 MDL No. :MFCD09757511
Formula : C8H6Cl2FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPPLCOWQBGOFDU-UHFFFAOYSA-N
M.W : 238.04 Pubchem ID :13210747
Synonyms :

Calculated chemistry of [ 82671-03-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.3
TPSA : 39.19 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) : -5.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 2.23
Log Po/w (SILICOS-IT) : 3.27
Consensus Log Po/w : 2.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0988 mg/ml ; 0.000415 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0625 mg/ml ; 0.000263 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0225 mg/ml ; 0.0000946 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 82671-03-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 82671-03-2 ]

* 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 [ 82671-03-2 ]
  • Downstream synthetic route of [ 82671-03-2 ]

[ 82671-03-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 82671-03-2 ]
  • [ 82671-06-5 ]
YieldReaction ConditionsOperation in experiment
73.2% With trifluoroacetic acid In water Example 1
1-o,p-Difluorophenyl-6-fluoro-1,4-dihydro-4-oxo-7-(3-amino pyrrolidin-1-yl)-1,8-naphthyridine-3-carboxylic acid hydrochloride salt
Ethyl 2,6-dichloro-5-fluoronicotinate (20 g, 84 mmol) was dissolved in a mixture of 40 mL of trifluoroacetic acid and 40 mL of 7.5 N HCI.
The mixture was heated to reflux for 24 hours.
The solution was cooled, and the trifluoroacetic acid was removed by evaporation under reduced pressure.
Upon cooling, 100 mL of water was added and a white precipitate formed.
The precipitate was filtered, washed with hexane, and dried, yielding 12.91 g (73.2percent) of 2,6-dichloro-5-fluoronicotinic acid: mp 153-154°C.
16.5 g With hydrogenchloride; trifluoroacetic acid In water for 26 h; Reflux Ethyl 2,6-dichloro-5-fluoronicotinate (1) (30.0 g) was dissolved in a mixture of 60 mL of trifluoro acetic acid and 60 mL of 7.5 N HCl. The mixture was refluxed with stirring for 26 h. It was cooled and the trifluoroacetic acid was removed under reduced pressure. The solution was mixed with 150 mL water, the resulting precipitate was filtered, washed with hexane and dried to yield 16.5 g of 2,6-dichloro-5-fluoro nicotinic acid (2). m.p.=152-156° C.
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2364 - 2369
[2] Patent: EP302372, 1989, A1,
[3] Patent: US2014/73631, 2014, A1, . Location in patent: Paragraph 0128; 0129
  • 2
  • [ 82671-03-2 ]
  • [ 100491-29-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2364 - 2369
[2] Patent: US2014/73631, 2014, A1,
  • 3
  • [ 82671-03-2 ]
  • [ 917835-69-9 ]
Reference: [1] Patent: WO2016/82930, 2016, A1,
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