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[ CAS No. 127667-01-0 ] {[proInfo.proName]}

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Chemical Structure| 127667-01-0
Chemical Structure| 127667-01-0
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Product Details of [ 127667-01-0 ]

CAS No. :127667-01-0 MDL No. :MFCD00142921
Formula : C8H6FNO Boiling Point : -
Linear Structure Formula :- InChI Key :VBZLRHYLNXWZIU-UHFFFAOYSA-N
M.W : 151.14 Pubchem ID :2774546
Synonyms :

Calculated chemistry of [ 127667-01-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.61
TPSA : 33.02 ?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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 1.55
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.9

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.971 mg/ml ; 0.00643 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.45 mg/ml ; 0.00957 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.203 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 127667-01-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P310-P305+P351+P338 UN#:
Hazard Statements:H302-H312-H319-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127667-01-0 ]

* 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 [ 127667-01-0 ]

[ 127667-01-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 127667-01-0 ]
  • [ 400-92-0 ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide; potassium carbonate; In dimethyl sulfoxide; at 20.0℃; for 0.5h; A. 2-Fluoro-5-methoxybenzamide, 36a To a solution of 2-fluoro-5-methoxybenzonitrile (2 g, 13.2 mmol) in DMSO (6.6 mL) was added H2O2 (1.6 mL) and K2CO3 (274 mg, 1.98 mmol). The resulting solution was stirred for 30 min at rt. The reaction was then quenched with NaHCO3 (satd, 30 mL). The resulting solution was extracted with EtOAc (50 mL), and the organic layers were combined, and concentrated under reduced pressure. The residue was purified by flash column chromatography (0-10% EtOAc/petroleum ether) on silica gel to obtain compound 36a as a white solid. 1H-NMR (400 MHz, DMSO-d6) (ppm): 7.66 - 7.70 (m, 2H), 7.04 - 7.23 (m, 3H), 3.77 (s, 3H).
With dihydrogen peroxide; potassium carbonate; In dimethyl sulfoxide; at 20.0℃; for 0.5h; To a solution of 2-fluoro-5-methoxybenzonitrile (2 g, 13.2 mmoi) in DMSO (6.6 mL) was added l 02 (1.6 mL) and K2C03 (274 mg, 1.98 mmoi). The resulting solution was stirred for 30 mm at it. The reaction was then quenched with NaHC03 (said, 30 mL). The resulting solution was extracted with EtO Ac (50 mL), and the organic layers were combined, and concentrated under reduced pressure. The residue was purified by flash column chromatography (0-10% EtO Ac/petroleum ether) on silica gel to obtain compound 36a as a white solid. ^I-NM (400 MHz, DMSQ-t δ (ppm): 7.66 - 7.70 (m, 2H), 7.04 - 7.23 (m, 3H), 3.77 (s, 3H)
With dihydrogen peroxide; potassium carbonate; In dimethyl sulfoxide; at 20.0℃; for 0.5h; To a solution of 2-fluoro-5--rnethoxybenzonitrile (2 g, 13.2 mmol) in DMSO (6.6 mL) was added H202 (1.6 mL) and K2C03 (274 mg, 1.98 mmol). The resulting solution was stirredfor 30 mm at rt. The reaction was then quenched with NaHCO3 (satd, 30 mL). The resulting solution was extracted with EtOAc (50 mL), and the organic layers were combined, and concentrated under reduced pressure. The residue was purified by flash column chromatography (0l0% EtOAc/petroleum ether) on silica gel to obtain compound 36a as a white solid. ‘H-NMR (400 M1-iz, DMSO-d6) (ppm): 7.66 7.70 (m, 21-1), 7.047.23 (m, 3H), 3.77 (s, 3M)
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