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[ CAS No. 226260-01-1 ] {[proInfo.proName]}

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Chemical Structure| 226260-01-1
Chemical Structure| 226260-01-1
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Product Details of [ 226260-01-1 ]

CAS No. :226260-01-1 MDL No. :MFCD02684305
Formula : C9H10FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RQOXEMMAAVCMRU-UHFFFAOYSA-N
M.W : 183.18 Pubchem ID :21265757
Synonyms :

Calculated chemistry of [ 226260-01-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.38
TPSA : 29.54 ?2

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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.25
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 2.2
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.08
Solubility : 1.51 mg/ml ; 0.00826 mol/l
Class : Soluble
Log S (Ali) : -1.76
Solubility : 3.19 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.611 mg/ml ; 0.00333 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 226260-01-1 ]

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 [ 226260-01-1 ]

* 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 [ 226260-01-1 ]

[ 226260-01-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 6638-79-5 ]
  • [ 1711-07-5 ]
  • [ 226260-01-1 ]
YieldReaction ConditionsOperation in experiment
86.5% With triethylamine In dichloromethane at 0 - 20℃; Inert atmosphere To a solution of Ν,Ο-dimethylhydroxylamine hydrochloride (138 g, 1.42 mol) in DCM (1.5 L) was added Et3N (383 g, 3.78 mol) at room temperature (RT). To the stirred mixture, 1-1 (150 g, 946 mmol) was added dropwise at 0 °C under N2 atmosphere. The solution was stirred at the same temperature for 1 h, and then slowly warmed to RT for 10 h. The mixture was added to water (~1L) and extracted with EtOAc (2 x 500 mL). The combined organic phases were dried with Na2S04, filtered and concentrated. The residue was purified by flash column chromatography (eluent: PE) to give 1-2 as a white solid (150 g, yield: 86.5percent). 1H NMR (400 MHz, CDC13): δ 7.49-7.43 (1 H, m), 7.41-7.32 (2 H, m), 7.18- 7.10 (1 H, m), 3.54 (3 H, s), 3.34 (3 H, s).
Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1415 - 1419
[2] Patent: WO2016/145103, 2016, A1, . Location in patent: Paragraph 0165
[3] Patent: US6174874, 2001, B1,
[4] Patent: US2008/249095, 2008, A1, . Location in patent: Page/Page column 44
  • 2
  • [ 455-38-9 ]
  • [ 6638-79-5 ]
  • [ 226260-01-1 ]
YieldReaction ConditionsOperation in experiment
71% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 20℃; for 75 h; EXAMPLE 4 3-Fluoro-N-methoxy-N-methylbenzamide To a suspension of 3-fluorobenzoic acid (140 mg, 1 mmol) and N dimethylhydroxylamine hydrochloride (107 mg, 1.1 mmol) in dichloromethane (2.5 mL) was added 1- [3- (dimethylamino) propyl]-3-ethylcarbodiimide hydrochloride (EDC) (211 mg, 1.1 mmol) and the mixture stirred at room temperature for 75 h. The solvents were removed under reduced pressure and the residue chromatographed using ethyl acetate- hexane (4: 6) to separate the pure product (130 mg, 71percent). H-n. m. r. (CDC13) 8 3.36 (s, 3H, N-Me), 3.55 (s, 3H, N-OMe), 7. 1. -7.2 (m, 1H, ArH), 7.3-7. 5 (m, 3H, Ar)
71% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 25℃; for 75 h; Example 4 3-Fluoro-N-methoxy-N-methylbenzamide To a suspension of 3-fluorobenzoic acid (140 mg, 1 mmol) and AC (7 dimethylhydroxylamine hydrochloride (107 mg, 1.1 mmol) in dichloromethane (2.5 mL) was added 1- [3- (DIMETHYLAMINO) PROPYL]-3-ETHYLCARBODIIMIDE hydrochloride (EDC) (211 mg, 1.1 mmol) and the mixture stirred at room temperature for 75 h. The solvents were removed under reduced pressure and the residue chromatographed using ethyl acetate- hexane (4: 6) to separate the pure product (130 mg, 71percent). APOS;H-N. m. r. (CDCL3) 8 3.36 (s, 3H, N-Me), 3.55 (s, 3H, N-OMe), 7.1.-7. 2 (m, 1H, Ar), 7.3-7. 5 (m, 3H, Ar)
61% With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In dichloromethane at 0 - 20℃; for 3 h; Inert atmosphere 3-fluoro-N-methoxy-N-methylbenzamide
To a solution of 3-fluorobenzoic acid (30 g, 214.1 mmol) in DCM (300 mL) were added EDC.HCl (45 g, 235 mmol) and N,O-dimethylhydroxylamine.HCl (23 g, 235 mmol) at 0° C. under N2.
The reaction mixture was stirred at rt for 3 h, then diluted with water (1000 mL) and extracted with DCM (3*200 mL).
The organics were washed with brine, dried over Na2SO4, and concentrated to obtain the 3-fluoro-N-methoxy-N-methylbenzamide (24 g, 61percent).
(183.91 [M+H]) 1H NMR: (400 MHz, CDCl3) δ: 3.38 (s, 3H), 3.57 (s, 3H), 7.14-7.19 (m, 1H), 7.37-7.43 (m, 2H), 7.48-7.50 (d, J=7.6, 1H).
Reference： [1] Patent: WO2005/54199, 2005, A1, . Location in patent: Page/Page column 39-40
[2] Patent: WO2004/52868, 2004, A1, . Location in patent: Page 29
[3] Patent: US2014/274933, 2014, A1, . Location in patent: Paragraph 0091; 0092
  • 3
  • [ 1711-07-5 ]
  • [ 226260-01-1 ]
YieldReaction ConditionsOperation in experiment
86.5% With triethylamine In dichloromethane at 0 - 20℃; for 11 h; Inert atmosphere 10264] To a solution of N,O-dimethylhydroxylamine hydrochloride (138 g, 1.42 mol) in DCM (1.5 L) was addedEt3N (383 g, 3.78 mol) at RT. To the stirred mixture, G-1 (150 g, 946 mmol) was added dropwise at 00 C. under N2 atmosphere. The solution was stirred at the same temperature for 1h, and then slowly warmed to RT for 10 h. The mixture wasadded to water (.—1 L) and extracted with EtOAc (2x500 mE).The combined organic phases were dried with Na2504, filtered and concentrated. The residue was purified by flashcolunm chromatography (eluent: PE) to give G-2 as a white solid (150 g, yield: 86.5percent). ‘H NMR (400 MHz, CDC13): ? 7.49-7.43 (1H, m), 7.41-7.32 (2H, m), 7.18-7.10 (1H, m),3.54 (3H, s), 3.34 (3H, s).
Reference： [1] Patent: US2015/72982, 2015, A1, . Location in patent: Paragraph 0263; 0264
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