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[ CAS No. 132715-69-6 ] {[proInfo.proName]}

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Chemical Structure| 132715-69-6
Chemical Structure| 132715-69-6
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Product Details of [ 132715-69-6 ]

CAS No. :132715-69-6 MDL No. :MFCD01569398
Formula : C7H4BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KQRCBMPPEPNNDS-UHFFFAOYSA-N
M.W : 219.01 Pubchem ID :302622
Synonyms :

Calculated chemistry of [ 132715-69-6 ]

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 : 1.0
Molar Refractivity : 41.06
TPSA : 37.3 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) : 1.39
Log Po/w (XLOGP3) : 2.24
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.79
Log Po/w (SILICOS-IT) : 2.32
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.248 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.48 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.269 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 132715-69-6 ]

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

Application In Synthesis of [ 132715-69-6 ]

* 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 [ 132715-69-6 ]
  • Downstream synthetic route of [ 132715-69-6 ]

[ 132715-69-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 825-22-9 ]
  • [ 132715-69-6 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: With hydrogen bromide In water; acetonitrile at 0℃; for 0.166667 h;
Stage #2: With sodium nitrite In water; acetonitrile at 0℃; for 1.08333 h;
Stage #3: With copper(I) bromide In water; acetonitrile at 70℃; for 1.5 h;
Example 127
Preparation of 5-fluoro-2-methyl-8-nitro-3,4-dihydro-2H-isoquinolin-1-one
In a 1 L, three necked, round-bottomed flask fitted with a dropping funnel and a thermometer, were charged 20 g (0.13 mol) of 2-amino-3-fluoro-benzoic acid and 160 mL of acetonitrile.
After cooling to 0° C., 160 mL of hydrobromic acid (47percent) was added dropwise over 10 min.
To the resulting solution, 10 g of NaNO2 (0.145 mol) in water (20 mL) was added dropwise over 1 hour.
After addition, the reaction mixture was stirred at 0° C. for 5 min, and 21.8 g of Cu(I) Br (0.15 mol) was added portionwise over 30 min.
Stirring was continued at 70° C. in an oil bath for 1 hour.
After cooling to 0° C., 700 mL of H2O was added and the precipitate was filtered, washed with cold water and dried under vacuum to give an orange solid corresponding to 2-bromo-3-fluoro-benzoic acid (22 g, 78percent).
Reference: [1] Patent: US2008/293708, 2008, A1, . Location in patent: Page/Page column 37
[2] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 2151 - 2163
  • 2
  • [ 455-38-9 ]
  • [ 132715-69-6 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1996, vol. 133, # 2, p. 133 - 141
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1995, # 10, p. 1265 - 1272
[3] Tetrahedron Letters, 1995, vol. 36, # 6, p. 881 - 884
  • 3
  • [ 124-38-9 ]
  • [ 851368-08-6 ]
  • [ 132715-69-6 ]
Reference: [1] Synthesis, 2005, # 4, p. 617 - 621
  • 4
  • [ 1121-86-4 ]
  • [ 132715-69-6 ]
Reference: [1] Synthesis, 2005, # 4, p. 617 - 621
  • 5
  • [ 348-54-9 ]
  • [ 132715-69-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 2151 - 2163
  • 6
  • [ 1072-85-1 ]
  • [ 132715-69-6 ]
Reference: [1] Patent: CN108003016, 2018, A,
  • 7
  • [ 317-20-4 ]
  • [ 132715-69-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 2151 - 2163
  • 8
  • [ 349-24-6 ]
  • [ 132715-69-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 2151 - 2163
  • 9
  • [ 132715-69-6 ]
  • [ 111721-75-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1990, vol. 27, # 7, p. 2151 - 2163
  • 10
  • [ 132715-69-6 ]
  • [ 891180-59-9 ]
Reference: [1] Patent: US2016/9706, 2016, A1,
  • 11
  • [ 132715-69-6 ]
  • [ 881415-28-7 ]
  • [ 881415-27-6 ]
Reference: [1] Patent: WO2008/79759, 2008, A1, . Location in patent: Page/Page column 106
[2] Patent: US2008/293708, 2008, A1, . Location in patent: Page/Page column 38
[3] Patent: WO2015/10641, 2015, A1, . Location in patent: Page/Page column 127
[4] Patent: CN103804358, 2016, B, . Location in patent: Paragraph 0156
  • 12
  • [ 132715-69-6 ]
  • [ 881415-27-6 ]
Reference: [1] Patent: WO2018/21977, 2018, A1, . Location in patent: Page/Page column 157
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