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[ CAS No. 1162676-00-7 ] {[proInfo.proName]}

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Chemical Structure| 1162676-00-7
Chemical Structure| 1162676-00-7
Structure of 1162676-00-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1162676-00-7 ]

CAS No. :1162676-00-7 MDL No. :MFCD20725083
Formula : C8H7F2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :USVQDPOQLNDARY-UHFFFAOYSA-N
M.W : 187.14 Pubchem ID :20203328
Synonyms :

Calculated chemistry of [ 1162676-00-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.04
TPSA : 52.32 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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.78 mg/ml ; 0.00949 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.92 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.396 mg/ml ; 0.00211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 1162676-00-7 ]

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

Application In Synthesis of [ 1162676-00-7 ]

* 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.

  • Downstream synthetic route of [ 1162676-00-7 ]

[ 1162676-00-7 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 1162676-00-7 ]
  • 2-[(3,5-Difluoro-4-amino)benzyl]imidazoline hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 5 2-[(3,5-Difluoro-4-amino)benzyl]imidazoline hydrochloride Starting with <strong>[1162676-00-7]methyl-3,5-difluoro-4-amino benzoate</strong> and utilizing consecutively the procedures of Examples 1-4, affords the desired compound.
  • 2
  • [ 1162676-00-7 ]
  • (6-bromo-3-methyl-2-phenylquinolin-4-yl)(1H-imidazol-1-yl)methanone [ No CAS ]
  • 4-[(6-bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}-3,5-difluorobenzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium hydride; In tetrahydrofuran; mineral oil; Example 12 4-[(6-Bromo-3-methyl-2-phenylquinolin-4-yl)carbonyl]amino}-3,5-difluorobenzoic acid (0809) (0810) 500 mg (1.28 mmol) of the compound from example 2A and 286 mg (1.53 mmol) of 399 <strong>[1162676-00-7]methyl 4-amino-3,5-difluorobenzoate</strong> were dissolved in 10 ml of 163 THF, and 112 mg (2.80 mmol) of 373 sodium hydride (60% in 374 mineral oil) were added at RT. After stirring overnight, the solvent was removed on a rotary evaporator. The residue, without further workup, was purified by means of preparative HPLC (method 13). The 400 product thus obtained was stirred with acetonitrile, and the resulting solids were filtered off and washed with acetonitrile. Drying under reduced pressure gave 124 mg (18% of theory, purity 94%) of the title compound. (0811) 1H-NMR (400 MHz, DMSO-d6): [ppm]=10.69 (s, 1H), 8.08 (d, 1H), 8.06-8.03 (d, 1H), 7.96-7.94 (dd, 1H), 7.65-7.63 (m, 2H), 7.58-7.50 (m, 5H), 2.48 (s, 3H). (0812) LC/MS (Method 1, ESIpos): Rt=1.08 min, m/z=497/499 [M+H]+.
  • 3
  • [ 1162676-00-7 ]
  • methyl 3,5-difluoro-4-nitrosobenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With potassium peroxymonosulphate; In dichloromethane; water; for 24.0h; Methyl 4-amino-3,5-difluorobenzoate (2.52 g, 13.5 mmol) was dissolved in DCM (60 mL) into a 500 mL RBF equipped with a stir bar, and oxone (30.2 g, 49.1 mmol) in water (240 mL) was added to the solution, which was left to react for 24 hours. The organic layer was washed with 1M HC1 (lx), 1M NaOH (lx), and DI water (lx). This was concentrated to give the title product (2.05 g, 76%) as a yellow solid, which was used in the next reaction without further purification.
  • 4
  • [ 1162676-00-7 ]
  • (E)-(2-((2,6-difluoro-4-(methoxycarbonyl)phenyl)diazenyl)phenyl)boronic acid [ No CAS ]
  • 5
  • [ 1162676-00-7 ]
  • (E)-4-((2-boronophenyl)diazenyl)-3,5-difluorobenzoic acid [ No CAS ]
  • 6
  • [ 67-56-1 ]
  • [ 500577-99-1 ]
  • [ 1162676-00-7 ]
YieldReaction ConditionsOperation in experiment
77% With sulfuric acid; for 14h;Reflux; [4- Amino-3, 5-difluorobenzoic acid (500 mg, 2.89 mmol) was dissolved in 20 mL of MeOH, to which 1.75 mL of concentrated sulfuric acid was added. The reaction was heated to reflux for 14 hours. After the reaction, the solvent was removed in vacuo and 20 mL of water was added, leading to the precipitation of the product, which was collected and dried on a funnel to provide the title product (417 mg, 77%) as a white solid, which was used in the next reaction without further purification. *H NMR (500 MHz, CDCh) d 7.58 - 7.46 (m, 2H), 4.14 (s, 2H), 3.87 (s, 3H).
  • 7
  • [ 1162676-00-7 ]
  • methyl (E)-4-((1H-pyrazol-3-yl)diazenyl)-3,5-difluorobenzoate [ No CAS ]
  • 8
  • [ 1162676-00-7 ]
  • methyl (E)-3,5-difluoro-4-((1-(2-fluoro-6-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)diazenyl)benzoate [ No CAS ]
  • methyl 3,5-difluoro-4-((1-(2-fluoro-6-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)diazenyl)benzoate [ No CAS ]
  • 9
  • [ 1162676-00-7 ]
  • methyl 3,5-difluoro-4-((1-(2-fluoro-6-(trifluoromethyl)benzyl)-1H-pyrazol-3-yl)diazenyl)benzoate [ No CAS ]
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