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[ CAS No. 37470-58-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 37470-58-9
Chemical Structure| 37470-58-9
Chemical Structure| 37470-58-9
Structure of 37470-58-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 37470-58-9 ]

CAS No. :37470-58-9 MDL No. :MFCD06204654
Formula : C9H9BrO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CMXRBHNFKLKRFS-UHFFFAOYSA-N
M.W : 245.07 Pubchem ID :4778964
Synonyms :

Calculated chemistry of [ 37470-58-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.25
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.34
Log Po/w (XLOGP3) : 2.75
Log Po/w (WLOGP) : 2.33
Log Po/w (MLOGP) : 2.36
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.143 mg/ml ; 0.000581 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.102 mg/ml ; 0.000415 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.169 mg/ml ; 0.000689 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 37470-58-9 ]

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

Application In Synthesis of [ 37470-58-9 ]

* 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 [ 37470-58-9 ]
  • Downstream synthetic route of [ 37470-58-9 ]

[ 37470-58-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 888731-49-5 ]
  • [ 64-17-5 ]
  • [ 37470-58-9 ]
YieldReaction ConditionsOperation in experiment
100% for 1.5 h; Heating / reflux Step 2. The compound obtained above was dissolved in EtOH, the mixture was heated for 1.5 hr and the solvent was evaporated to yield ethyl 3-bromo-4- hydroxybenzoate (3.24 g, 100percent). 1H-NMR (CDCl3) δ (ppm) 8.17 (s, IH), 7.95 (d, 1 H), 7.68 (d, IH), 4.29 (q, 3H), 1.32 (t, 2H).
Reference: [1] Patent: WO2007/75896, 2007, A2, . Location in patent: Page/Page column 124
  • 2
  • [ 120-47-8 ]
  • [ 37470-58-9 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 13, p. 2729 - 2732
  • 3
  • [ 14348-41-5 ]
  • [ 37470-58-9 ]
Reference: [1] Monatshefte fuer Chemie, 1901, vol. 22, p. 437
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