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[ CAS No. 41727-48-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 41727-48-4
Chemical Structure| 41727-48-4
Chemical Structure| 41727-48-4
Structure of 41727-48-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41727-48-4 ]

CAS No. :41727-48-4 MDL No. :MFCD08436086
Formula : C8H7Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LBEKFAUAYVGHFP-UHFFFAOYSA-N
M.W : 220.05 Pubchem ID :604808
Synonyms :

Calculated chemistry of [ 41727-48-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.15
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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.92
Log Po/w (WLOGP) : 2.37
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.27
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.123 mg/ml ; 0.000558 mol/l
Class : Soluble
Log S (Ali) : -3.68
Solubility : 0.046 mg/ml ; 0.000209 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.35
Solubility : 0.0974 mg/ml ; 0.000443 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.54

Safety of [ 41727-48-4 ]

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 [ 41727-48-4 ]

* 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 [ 41727-48-4 ]
  • Downstream synthetic route of [ 41727-48-4 ]

[ 41727-48-4 ] Synthesis Path-Upstream   1~7

  • 1
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  • [ 41727-48-4 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: at -4 - 0℃; for 1.58333 h;
Stage #2: at 15 - 30℃; for 72 h;
Thionyl chloride (2.14g, 0.018 mol) was added dropwise to methanol (10 mL) at -3-4° C via a syringe keeping the temperature at or below -1.1° C over a 35 min. period. The resulting mixture was stirred at or below 0° C for 1 hr., then 4-amino-3,5-dichloro benzoic acid (0.75g, 3.6 mmol) [ACROS Orgaincs] was added in one portion. The reaction mixture was stirred at ambient temperature for ~3 days after which the homogeneous mixture was concentrated in vacuo. Water (6 mL) was added to the residue and sodium bicarbonate (0.36g, 4.3 mmol) was added in one portion and the mixture was stirred at ambient temperature for 30 min. The mixture was extracted several times with ethyl acetate. The combined organic phase was dried over sodium sulfate, filtered and concentrated in vacuo to give 0.79g (quantitative yield) of methyl 4-amino-3s5-dichlorobenzoate as a tan solid. MS: m/z 220 (MH+). NMR (500 MHz, DMSO-d6): δ 3.780 (s, 3H), 6.407 (br s, 2H), 7.731 (s, 2H).
9.4 g at 0 - 20℃; for 16 h; Step A: Preparation of 4-amino-3,5-dichlorobenzoic acid methyl esterA solution of 4-amino-3,5-dichlorobenzoic acid (8.6 g, 42 mmol) in methanol (140 mL) was cooled to 0 °C. While maintaining the temperature at 0 °C, thionyl chloride (6.4 mL, 88 mmol) was added dropwise to the reaction. The reaction was allowed to slowly warm to ambient temperature over 16 h. The reaction mixture was concentrated. Water was added, and the mixture was extracted with ethyl acetate. The organic extract was washedsequentially with aqueous saturated NaHCO3, water, then saturated NaC1 solution. Theextract was dried over MgSO4, filtered and the filtrate concentrated to give a brown solid(9.4g).1H NMR ö ppm 7.88 (s, 2H), 4.90 (br s, 2H), 3.87 (s, 3H).
Reference: [1] Patent: WO2014/165816, 2014, A1, . Location in patent: Page/Page column 116
[2] Patent: WO2015/167795, 2015, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 619-45-4 ]
  • [ 41727-48-4 ]
Reference: [1] Patent: US5502073, 1996, A,
[2] Patent: EP279698, 1990, A3,
  • 3
  • [ 7664-93-9 ]
  • [ 56961-25-2 ]
  • [ 41727-48-4 ]
Reference: [1] Patent: EP459819, 1991, A2,
  • 4
  • [ 98557-39-2 ]
  • [ 41727-48-4 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1959, vol. 78, p. 534,540
  • 5
  • [ 150-13-0 ]
  • [ 41727-48-4 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 807,821
  • 6
  • [ 186581-53-3 ]
  • [ 56961-25-2 ]
  • [ 41727-48-4 ]
Reference: [1] Chemische Berichte, 1941, vol. 74, p. 807,821
  • 7
  • [ 41727-48-4 ]
  • [ 117738-81-5 ]
  • [ 120077-80-7 ]
Reference: [1] Patent: US5502073, 1996, A,
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