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[ CAS No. 135484-76-3 ] {[proInfo.proName]}

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Chemical Structure| 135484-76-3
Chemical Structure| 135484-76-3
Structure of 135484-76-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 135484-76-3 ]

CAS No. :135484-76-3 MDL No. :MFCD11977361
Formula : C8H6BrNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CBQNPPDKHCOWGD-UHFFFAOYSA-N
M.W : 260.04 Pubchem ID :15063189
Synonyms :

Calculated chemistry of [ 135484-76-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.24
TPSA : 72.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.26
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 1.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 1.12 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 1.1 mg/ml ; 0.00423 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.71
Solubility : 0.507 mg/ml ; 0.00195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.23

Safety of [ 135484-76-3 ]

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 [ 135484-76-3 ]

* 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 [ 135484-76-3 ]
  • Downstream synthetic route of [ 135484-76-3 ]

[ 135484-76-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 74-88-4 ]
  • [ 135484-76-3 ]
YieldReaction ConditionsOperation in experiment
100% at 0 - 20℃; for 14 h; To a solution of 2-Bromo-6-nitro-benzoic acid (33g, 134 mmol) in MeOH (250 mL), is added cesium carbonate (22g, 67mmol) at room temperature and the mixture is stirred at room. The mixture is stirred at room temperature for 14 hours. Addition of water (500rnL) gives precipitates which are filtered and washed with water to give 2-Bromo-6-nitro-benzoic acid methyl ester (34g) in quantitative yield. 1H-NMR (400MHz, 5, ppm) CDCI3: 4.02 (s, 3H), 7.48 (dd, 1H), 7.92 (dd, 1H), 8.18 (dd, 1H)
Reference: [1] Patent: WO2006/21454, 2006, A2, . Location in patent: Page/Page column 80; 81
  • 2
  • [ 38876-67-4 ]
  • [ 74-88-4 ]
  • [ 135484-76-3 ]
Reference: [1] Synthesis, 2007, # 7, p. 981 - 983
[2] Journal of the American Chemical Society, 2015, vol. 137, # 13, p. 4445 - 4452
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 3
  • [ 55289-35-5 ]
  • [ 135484-76-3 ]
Reference: [1] Synthesis, 2007, # 7, p. 981 - 983
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1991, # 6, p. 1565 - 1569
  • 4
  • [ 65911-46-8 ]
  • [ 135484-76-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 13, p. 4445 - 4452
  • 5
  • [ 50573-74-5 ]
  • [ 135484-76-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 13, p. 4445 - 4452
  • 6
  • [ 603-62-3 ]
  • [ 135484-76-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 13, p. 4445 - 4452
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