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Chemistry
Organic Building Blocks
Aryls
fluorobenzoic
2-Amino-5-fluorobenzoic acid
Chemistry
Organic Building Blocks
Aryls
Amines Fluorinated Building Blocks Carboxylic Acids Benzene Compounds
fluorobenzoic
3-fluorobenzoic acid

[ CAS No. 446-08-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 446-08-2
Chemical Structure| 446-08-2
Structure of 446-08-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 446-08-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 446-08-2 ]
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Product Details of [ 446-08-2 ]

CAS No. :446-08-2 MDL No. :MFCD00055566
Formula : C7H6FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :FPQMGQZTBWIHDN-UHFFFAOYSA-N
M.W : 155.13 Pubchem ID :101412
Synonyms :

Calculated chemistry of [ 446-08-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.76
TPSA : 63.32 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 1.04
Log Po/w (WLOGP) : 1.53
Log Po/w (MLOGP) : 0.32
Log Po/w (SILICOS-IT) : 0.92
Consensus Log Po/w : 0.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.49 mg/ml ; 0.016 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 1.7 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.68
Solubility : 3.27 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 446-08-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 446-08-2 ]

* 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 [ 446-08-2 ]
  • Downstream synthetic route of [ 446-08-2 ]

[ 446-08-2 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 446-08-2 ]
  • [ 391-93-5 ]
YieldReaction ConditionsOperation in experiment
50% With sulfuric acid In ethanol; toluene A.
Ethyl 2-amino-5-fluorobenzoate
2-Amino-5-fluorobenzoic acid (1.0 g, 6.4 mmol) was dissolved in ethanol (15 mL) and toluene (10 mL).
Several drops of concentrated H2SO4 were added.
The reaction was refluxed with a Dean Stark trap overnight.
The reaction was cooled to rt and the solvents removed in vacuo.
The product was isolated by chromatography on silica gel (4*15 cm column) eluted with chloroform/ methanol (98:2, v/v-500 mL followed by 95:5, 500 mL) in 50percent yield. MS (ES+): m/z 184.0 (M+1); 1H NMR (CDCl3) δ 7.55 (d, 1H, ArH), 7.03 (m, 1H, ArH), 6.61 (dd, 1H, ArH), 5.6 (bs, 2H, NH2), 4.33 (q, 2H,CH2), 1.40 (t, 3H, CH3).
Reference： [1] Patent: US2003/69271, 2003, A1,
  • 2
  • [ 64-17-5 ]
  • [ 446-08-2 ]
  • [ 391-93-5 ]
Reference： [1] Journal of Organic Chemistry, 2018, vol. 83, # 3, p. 1154 - 1159
  • 3
  • [ 446-08-2 ]
  • [ 1022961-12-1 ]
YieldReaction ConditionsOperation in experiment
56% With N-chloro-succinimide In N,N-dimethyl-formamide at 20℃; for 16 h; A mixture of 2-amino-5-fluorobenzoic acid (5.0 g,32.26 mmol), NCS (4.39 g, 32.9 mmol) and DMF (30 mE) was stirred at room temperature for 16 hours. The reaction solution was diluted with water (100 mE) and extracted with ethyl acetate (3x100 mE). The organic layer was combined, washed with saturated saline, dried over anhydrous sodium sulphate, and concentrated under reduced pressure. The residue was stirred with dichioromethane (100 mE) for 10 mm-utes, and filtrated to give compound 7-f (3.4 g, yield 56percent), which was grey solid. LC-MS (ESI): mlz=190.0 (M+H).
Reference： [1] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 6, p. 3163 - 3170
[2] Patent: US2016/244432, 2016, A1, . Location in patent: Paragraph 0232; 0233

Tags: 446-08-2 synthesis path| 446-08-2 SDS| 446-08-2 COA| 446-08-2 purity| 446-08-2 application| 446-08-2 NMR| 446-08-2 COA| 446-08-2 structure

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Technical Information

• Alkyl Halide Occurrence • Arndt-Eistert Homologation • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Friedel-Crafts Reaction • Hunsdiecker-Borodin Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Leuckart-Wallach Reaction • Mannich Reaction • Passerini Reaction • Petasis Reaction • Preparation of Alkylbenzene • Preparation of Amines • Preparation of Carboxylic Acids • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Carboxylic Acids • Schmidt Reaction • Specialized Acylation Reagents-Ketenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction • Vilsmeier-Haack Reaction
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