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[ CAS No. 1729-99-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1729-99-3
Chemical Structure| 1729-99-3
Chemical Structure| 1729-99-3
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Product Details of [ 1729-99-3 ]

CAS No. :1729-99-3 MDL No. :MFCD00029357
Formula : C11H7BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DMEZDDHJCUHENA-UHFFFAOYSA-N
M.W : 251.08 Pubchem ID :72873
Synonyms :

Calculated chemistry of [ 1729-99-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 58.61
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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 3.32
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0365 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0641 mg/ml ; 0.000255 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0125 mg/ml ; 0.0000497 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.32

Safety of [ 1729-99-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1729-99-3 ]

* 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 [ 1729-99-3 ]
  • Downstream synthetic route of [ 1729-99-3 ]

[ 1729-99-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 518-05-8 ]
  • [ 17135-74-9 ]
  • [ 1729-99-3 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 19, p. 6096 - 6103
  • 2
  • [ 1729-99-3 ]
  • [ 17135-74-9 ]
Reference: [1] Journal of Organic Chemistry, 1962, vol. 27, p. 672 - 674
  • 3
  • [ 6314-27-8 ]
  • [ 1729-99-3 ]
YieldReaction ConditionsOperation in experiment
84%
Stage #1: With acetic acid In water at 0℃; for 0.166667 h;
Stage #2: With bromine; sodium bromide In water at 0 - 100℃;
To a mixture of 3.9 mL (67 mmol) of acetic acid and 0.40 mL (22.2 mmol) of H2O was added with stirring 1.0 g (2.70 mmol) of anhydro-8-hydroxymercuri-1-naphthoic acid26 and the suspension was stirred at 0 °C for 10 min. A solution of 0.89 g (8.66 mmol) of NaBr in 3.2 mL of water and 0.43 g (2.70 mmol) of bromine were added sequentially and the reaction was slowly heated to 100 °C. After cooling to ambient temperature the mixture was poured into ice and 0.57 g (84percent) of 8-bromo-1-naphthoic acid was filtered out as a cream colored solid: mp 173-174 °C (lit. mp 174-175 °C26); 1H NMR (500 MHz, DMSO-d6) δ 7.49 (t, J = 7.8 Hz, 1H), 7.61 (t, J = 7.3 Hz, 1H), 7.68 (d, J = 7.0 Hz, 1H), 7.96 (d, J = 7.3 Hz, 1H), 8.07 (d, J = 8.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 13.32 (s, 1H); 13C NMR (125.77 MHz, DMSO-d6) δ 119.3, 126.3, 127.6, 128.0, 128.3, 129.4, 131.2, 133.6, 133.9, 135.7, 171.3.
Reference: [1] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 6, p. 2067 - 2081
[2] Journal of Organic Chemistry, 1983, vol. 48, # 17, p. 2926 - 2928
  • 4
  • [ 130-00-7 ]
  • [ 86-55-5 ]
  • [ 1729-99-3 ]
Reference: [1] Organic Letters, 2008, vol. 10, # 20, p. 4425 - 4428
  • 5
  • [ 518-05-8 ]
  • [ 17135-74-9 ]
  • [ 1729-99-3 ]
Reference: [1] Journal of the American Chemical Society, 1983, vol. 105, # 19, p. 6096 - 6103
  • 6
  • [ 38058-95-6 ]
  • [ 1729-99-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1986, p. 2049 - 2050
  • 7
  • [ 1729-99-3 ]
  • [ 4044-58-0 ]
Reference: [1] Journal of Organic Chemistry, 1965, vol. 30, p. 3857 - 3860
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