Home Cart 0 Sign in  
X

[ CAS No. 82380-18-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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 82380-18-5
Chemical Structure| 82380-18-5
Chemical Structure| 82380-18-5
Structure of 82380-18-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 82380-18-5 ]

Related Doc. of [ 82380-18-5 ]

Alternatived Products of [ 82380-18-5 ]

Product Details of [ 82380-18-5 ]

CAS No. :82380-18-5 MDL No. :MFCD00192177
Formula : C7H4FNO Boiling Point : -
Linear Structure Formula :- InChI Key :REIVHYDACHXPNH-UHFFFAOYSA-N
M.W : 137.11 Pubchem ID :2734675
Synonyms :

Calculated chemistry of [ 82380-18-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.14
TPSA : 44.02 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 : Yes
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.39
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.22
Log Po/w (SILICOS-IT) : 1.74
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.01
Solubility : 1.34 mg/ml ; 0.00978 mol/l
Class : Soluble
Log S (Ali) : -1.92
Solubility : 1.66 mg/ml ; 0.0121 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.955 mg/ml ; 0.00697 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 82380-18-5 ]

Signal Word:Danger Class:9
Precautionary Statements:P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H302-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 82380-18-5 ]

* 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 [ 82380-18-5 ]
  • Downstream synthetic route of [ 82380-18-5 ]

[ 82380-18-5 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 82380-18-5 ]
  • [ 39835-11-5 ]
Reference: [1] Patent: WO2005/111044, 2005, A1,
  • 2
  • [ 82380-18-5 ]
  • [ 74-88-4 ]
  • [ 94610-82-9 ]
Reference: [1] Patent: WO2005/111044, 2005, A1, . Location in patent: Page/Page column 71-73
  • 3
  • [ 82380-18-5 ]
  • [ 394-42-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1981, vol. 67, p. 1 - 24
  • 4
  • [ 52710-27-7 ]
  • [ 82380-18-5 ]
  • [ 86776-51-4 ]
Reference: [1] Molecular crystals and liquid crystals, 1984, vol. 109, # 2-4, p. 169 - 178
  • 5
  • [ 105942-08-3 ]
  • [ 82380-18-5 ]
YieldReaction ConditionsOperation in experiment
82% With formic acid; oxygen; triethylamine; copper(ll) bromide In acetonitrile at 20℃; for 24 h; UV-irradiation 4-Bromo-2-fluorobenzonitrile (0.25 mmol), copper bromide (0.03 mmol), triethylamine (0.25 mmol, 1.0 equiv), HCOOH (0.75 mmol, 3.0 equiv) at room temperature,179mmol of the reaction solvent CH3CN was added to the reaction tube, and the mixture was stirred at room temperature for 24 hours under the oxygen atmosphere.After the completion of the reaction was monitored by thin layer chromatography, 20 mL of water and 10 mL of ethyl acetate were added for extraction, followed by drying over anhydrous sodium sulfate, filtering after 5 minutes, washing the filter cake with ethyl acetate (5 mL×3 times), and then swirling off the solvent.The product was isolated by column chromatography (eluent: petroleum ether: ethyl acetate = 6:1), the product was a yellow liquid, yield 82percent;
Reference: [1] Organic Letters, 2018, vol. 20, # 3, p. 708 - 711
[2] Patent: CN107915586, 2018, A, . Location in patent: Paragraph 0097-0100
  • 6
  • [ 3939-09-1 ]
  • [ 82380-18-5 ]
Reference: [1] Patent: CN108774155, 2018, A, . Location in patent: Paragraph 0030-0037
  • 7
  • [ 94610-82-9 ]
  • [ 82380-18-5 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1572 - 1579
[2] Patent: US5455274, 1995, A,
  • 8
  • [ 321-28-8 ]
  • [ 82380-18-5 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1572 - 1579
  • 9
  • [ 2357-52-0 ]
  • [ 82380-18-5 ]
Reference: [1] Helvetica Chimica Acta, 1984, vol. 67, p. 1572 - 1579
  • 10
  • [ 372-20-3 ]
  • [ 82380-18-5 ]
Reference: [1] Molecular Crystals and Liquid Crystals (1969-1991), 1981, vol. 67, p. 1 - 24
  • 11
  • [ 34667-88-4 ]
  • [ 82380-18-5 ]
Reference: [1] Molecular crystals and liquid crystals, 1984, vol. 109, # 2-4, p. 169 - 178
  • 12
  • [ 4110-33-2 ]
  • [ 82380-18-5 ]
Reference: [1] Molecular crystals and liquid crystals, 1984, vol. 109, # 2-4, p. 169 - 178
  • 13
  • [ 53312-80-4 ]
  • [ 82380-18-5 ]
Reference: [1] Molecular crystals and liquid crystals, 1984, vol. 109, # 2-4, p. 169 - 178
  • 14
  • [ 82380-18-5 ]
  • [ 66227-34-7 ]
  • [ 92118-84-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1990, vol. 26, # 10.2, p. 1880 - 1882[2] Zhurnal Organicheskoi Khimii, 1990, vol. 26, # 10, p. 2178 - 2181
  • 15
  • [ 82380-18-5 ]
  • [ 65145-13-3 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium hydroxide In water for 4 h; Heating / reflux
Stage #2: With hydrogenchloride In water at 20℃;
To a stirred solution of 2-fluoro-4-hydroxybenzonitrile (20.00 g, 145.9 mmol) in 160 mL of water, was added 50percent aqueous sodium hydroxide (40.00 g, 500.0 mmol).
The mixture was heated to reflux for 4 hours, cooled to room temperature, poured into iced concentrated hydrochloric acid, and extracted with ether.
The product was extracted into saturated aqueous sodium bicarbonate and the ether layer discarded.
This aqueous extract was acidified with concentrated hydrochloric acid and extracted with ether.
The organic extract was dried over magnesium sulfate, filtered, and evaporated to give a white solid (22.90 g) of 2-fluoro-4-hydroxybenzoic acid in 100percent yield. 1H NMR (300 MHz, CD3COCD3) δ (ppm): 9.80 (b, 1H), 7.87 (t, 1H), 6.77 (dd, 1H), 6.66 (dd, 1H).
19F-NMR (300 MHz, CD3COCD3) δ (ppm): -108.13 (s, decoupled).
Reference: [1] Patent: US2006/20146, 2006, A1, . Location in patent: Page/Page column 30
[2] Molecular Crystals and Liquid Crystals (1969-1991), 1981, vol. 67, p. 1 - 24
[3] Patent: US6369261, 2002, B1, . Location in patent: Page column 25
  • 16
  • [ 82380-18-5 ]
  • [ 880874-38-4 ]
YieldReaction ConditionsOperation in experiment
82% With hydroxylamine In methanol; water at 20℃; for 3 h; Heating / reflux At room temperature, 139 g (2.1 mol) of 50percent hydroxylamine aqueous solution was added dropwise to a methanol solution of 144.0 g (1.05 mol) of 2-fluoro-4-cyanophenol. Temperature of the reaction system was gradually increased and stirred under reflux for 3 hours. After the reaction, this was ice-cooled, and cool water was added to the reaction system to effect precipitation of crystals. The thus obtained crystals were collected by filtration and dried to obtain 139.5 g of (1-A) (yield 82percent).A 8.1 ml (0.1 mol) portion of pyridine was added at room temperature to 300 ml of N,N-dimethylacetamide containing 17 g (0.1 mol) of (1-A), and 6.7 g (33 mmol) of phthaloyl dichloride was added thereto in portions. After the addition, this was stirred at room temperature for 30 minutes and then the reaction temperature was increased to 100°C. This was stirred as such for 3 hours and then spontaneously cooled. Since crystals were precipitated when methanol was added thereto, they were collected by filtration. By drying the thus collected crystals, 36 g (yield 83percent) of (1-B) was obtained.At room temperature, 8.7 ml (50 mmol) of N,N-diisopropylethylamine was added to 300 ml of N,N-dimethylacetamide solution of 8.7 g (20 mmol) of (1-B), and 9.6 g (50 mmol) of octyl chloro formate was added dropwise thereto. A 14 g portion of potassium carbonate was added thereto and stirred as such at room temperature for 3 hours. After adding tetrahydrofuran, separation by filtration was carried out, and methanol was added to the resulting filtrate to effect precipitation of crystals. The crystals were collected by filtration and dried, dispersed in methanol, heated and then filtered to obtain 13.4 g of the illustration compound (1) (yield 90percent).Phase transition temperature of the thus obtained illustration compound (1) was measured by DSC measurement and texture observation under a polarization microscope, thereby obtaining the following results: Cry to SmC at 133 C, SmC to Nb at 159 C and Nb to Iso at 194 C.
Reference: [1] Patent: WO2007/11003, 2007, A1, . Location in patent: Page/Page column 25-26
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 82380-18-5 ]

Fluorinated Building Blocks

Chemical Structure| 104798-53-0

[ 104798-53-0 ]

2-Fluoro-5-hydroxybenzenecarbonitrile

Similarity: 0.98

Chemical Structure| 127667-01-0

[ 127667-01-0 ]

2-Fluoro-5-methoxybenzonitrile

Similarity: 0.90

Chemical Structure| 473923-95-4

[ 473923-95-4 ]

3-Fluoro-5-hydroxybenzonitrile

Similarity: 0.90

Chemical Structure| 94088-46-7

[ 94088-46-7 ]

2-Fluoro-6-methoxybenzonitrile

Similarity: 0.85

Chemical Structure| 91407-41-9

[ 91407-41-9 ]

5-Fluoro-2-hydroxybenzonitrile

Similarity: 0.84

Nitriles

Chemical Structure| 104798-53-0

[ 104798-53-0 ]

2-Fluoro-5-hydroxybenzenecarbonitrile

Similarity: 0.98

Chemical Structure| 127667-01-0

[ 127667-01-0 ]

2-Fluoro-5-methoxybenzonitrile

Similarity: 0.90

Chemical Structure| 473923-95-4

[ 473923-95-4 ]

3-Fluoro-5-hydroxybenzonitrile

Similarity: 0.90

Chemical Structure| 94088-46-7

[ 94088-46-7 ]

2-Fluoro-6-methoxybenzonitrile

Similarity: 0.85

Chemical Structure| 91407-41-9

[ 91407-41-9 ]

5-Fluoro-2-hydroxybenzonitrile

Similarity: 0.84