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[ CAS No. 641-49-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 641-49-6
Chemical Structure| 641-49-6
Chemical Structure| 641-49-6
Structure of 641-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 641-49-6 ]

CAS No. :641-49-6 MDL No. :MFCD07368752
Formula : C7H6FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :GMWOSSBFNSZKAH-UHFFFAOYSA-N
M.W :171.13 Pubchem ID :2782776
Synonyms :

Calculated chemistry of [ 641-49-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.71
TPSA : 55.05 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.887 mg/ml ; 0.00518 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.434 mg/ml ; 0.00254 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.13 mg/ml ; 0.00661 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 641-49-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P201-P261-P301+P310-P305+P351+P338-P308+P313 UN#:2811
Hazard Statements:H301-H315-H319-H335-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 641-49-6 ]

* 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 [ 641-49-6 ]
  • Downstream synthetic route of [ 641-49-6 ]

[ 641-49-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 641-49-6 ]
  • [ 385-01-3 ]
Reference: [1] ChemMedChem, 2017, vol. 12, # 17, p. 1436 - 1448
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2006, vol. 49, # 7, p. 623 - 634
[3] Patent: WO2011/106986, 2011, A1, . Location in patent: Page/Page column 119; 120
  • 2
  • [ 641-49-6 ]
  • [ 446-61-7 ]
YieldReaction ConditionsOperation in experiment
83% With palladium 10% on activated carbon; hydrogen In ethanol To an EtOH solution (400 mL) containing 10percent Pd/C (7.46 g, 70.1 mmol) in a Parr vessel was added 1 -fluoro-3-methoxy-2-nitrobenzene (40.0 g, 234 mmol). The vessel was evacuated under vacuum and refilled with hydrogen (50 psi). The reaction was shaken 5 h, filtered through Celite® and concentrated to give the title compound (30.0 g, 83percent) as a colorless oil. 1H NMR (400 MHz, CDCI3) δ 3.75 (br s, 2 H), 3.86 (s, 3 H), 6.58-6.71 (m, 3 H); LC-MS (LC-ES) M+H = 142.
Reference: [1] Patent: WO2018/69863, 2018, A1, . Location in patent: Page/Page column 248
[2] Journal of the American Chemical Society, 1932, vol. 54, p. 2973,2976
[3] Journal of the Chemical Society, 1931, p. 981
[4] Journal of Medicinal Chemistry, 1993, vol. 36, # 11, p. 1641 - 1653
  • 3
  • [ 641-49-6 ]
  • [ 446-59-3 ]
Reference: [1] Journal of the Chemical Society, 1931, p. 981
  • 4
  • [ 67-56-1 ]
  • [ 19064-24-5 ]
  • [ 641-49-6 ]
YieldReaction ConditionsOperation in experiment
95% for 3 h; Heating / reflux To a solution of 2,6-difluoronitrobenzene (5 g, 32 mmol) in methanol (50 mL) was added potassium hydroxide (1.8 g, 32.5 mmol), and the mixture was heated to reflux for 3 hr. Water was added, and the mixture was extracted with dichloromethane. The organic layer was separated, dried, filtered, and evaporated to yield 5.1 g (95percent) of 1-fluoro-3-methoxy-2-nitrobenzene, 1e. MS m/z (MH+) 172.
Reference: [1] Patent: US2006/135763, 2006, A1, . Location in patent: Page/Page column 32-33
[2] Patent: US2009/93459, 2009, A1, . Location in patent: Page/Page column 29
  • 5
  • [ 19064-24-5 ]
  • [ 124-41-4 ]
  • [ 641-49-6 ]
Reference: [1] ChemMedChem, 2017, vol. 12, # 17, p. 1436 - 1448
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 2006, vol. 49, # 7, p. 623 - 634
[3] Patent: WO2011/106986, 2011, A1, . Location in patent: Page/Page column 119
  • 6
  • [ 385-01-3 ]
  • [ 77-78-1 ]
  • [ 641-49-6 ]
Reference: [1] Journal of the American Chemical Society, 1932, vol. 54, p. 2973,2976
  • 7
  • [ 16554-47-5 ]
  • [ 641-49-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 11, p. 1641 - 1653
  • 8
  • [ 4920-80-3 ]
  • [ 641-49-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 11, p. 1641 - 1653
  • 9
  • [ 15865-57-3 ]
  • [ 641-49-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 11, p. 1641 - 1653
  • 10
  • [ 641-49-6 ]
  • [ 53981-23-0 ]
Reference: [1] Journal of Labelled Compounds and Radiopharmaceuticals, 2006, vol. 49, # 7, p. 623 - 634
[2] Patent: WO2011/106986, 2011, A1,
[3] ChemMedChem, 2017, vol. 12, # 17, p. 1436 - 1448
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