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[ CAS No. 1312610-07-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1312610-07-3
Chemical Structure| 1312610-07-3
Chemical Structure| 1312610-07-3
Structure of 1312610-07-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1312610-07-3 ]

CAS No. :1312610-07-3 MDL No. :MFCD20487962
Formula : C10H9BrO4 Boiling Point : -
Linear Structure Formula :- InChI Key :RMOIBSUSLJZWAM-UHFFFAOYSA-N
M.W : 273.08 Pubchem ID :58316128
Synonyms :

Calculated chemistry of [ 1312610-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.29
TPSA : 44.76 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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.65
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 2.73
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.137 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.157 mg/ml ; 0.000574 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.48
Solubility : 0.0898 mg/ml ; 0.000329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.54

Safety of [ 1312610-07-3 ]

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 [ 1312610-07-3 ]

* 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 [ 1312610-07-3 ]
  • Downstream synthetic route of [ 1312610-07-3 ]

[ 1312610-07-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 75-11-6 ]
  • [ 1312609-83-8 ]
  • [ 1312610-07-3 ]
YieldReaction ConditionsOperation in experiment
52%
Stage #1: With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 1 h;
Stage #2: at 70℃; for 12 h;
General Procedure I-CCTo a solution of ethyl 4-bromo-2,3-dihydroxybenzoate (I-VIh, 1.3 g, 5.0 mmol) in DMF (10.0 mL) was added Cs2CO3 (3.5 g, 11.0 mmol) and the mixture was stirred at room temperature for 1 hour. CH2I2 (2.2 g, 8.1 mmol) was added to the mixture and the mixture was stirred at 70° C. for 12 hours. The reaction mixture was diluted with ethyl acetate and washed with water and brine. The solvent was removed and the residue was purified by column chromatography on silica gel using (eluent: PE:EtOAc=4:1) to provide compound I-IXa (700 mg, yield 52percent) as yellow solid. 1H NMR (400 MHz, CDCl3) δ 7.31 (d, 1H), 7.00 (d, 1H), 6.15 (s, 2H), 4.32 (q, 2H), 1.30 (t, 3H)
Reference: [1] Patent: US2011/152246, 2011, A1, . Location in patent: Page/Page column 148-149
  • 2
  • [ 148-53-8 ]
  • [ 1312610-07-3 ]
Reference: [1] Patent: US2011/152246, 2011, A1,
  • 3
  • [ 7150-01-8 ]
  • [ 1312610-07-3 ]
Reference: [1] Patent: US2011/152246, 2011, A1,
  • 4
  • [ 72517-19-2 ]
  • [ 1312610-07-3 ]
Reference: [1] Patent: US2011/152246, 2011, A1,
  • 5
  • [ 61203-52-9 ]
  • [ 1312610-07-3 ]
Reference: [1] Patent: US2011/152246, 2011, A1,
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