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[ CAS No. 612-16-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 612-16-8
Chemical Structure| 612-16-8
Chemical Structure| 612-16-8
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Product Details of [ 612-16-8 ]

CAS No. :612-16-8 MDL No. :MFCD00004611
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WYLYBQSHRJMURN-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :69154
Synonyms :

Calculated chemistry of [ 612-16-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.06
TPSA : 29.46 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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.67
Consensus Log Po/w : 1.39

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.72
Solubility : 2.63 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 6.28 mg/ml ; 0.0455 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.33
Solubility : 0.654 mg/ml ; 0.00473 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 612-16-8 ]

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 [ 612-16-8 ]

* 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 [ 612-16-8 ]
  • Downstream synthetic route of [ 612-16-8 ]

[ 612-16-8 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 135-02-4 ]
  • [ 6850-57-3 ]
  • [ 612-16-8 ]
Reference: [1] Organic Letters, 2002, vol. 4, # 12, p. 2055 - 2058
[2] Tetrahedron, 2008, vol. 64, # 7, p. 1213 - 1217
  • 2
  • [ 612-16-8 ]
  • [ 7417-18-7 ]
Reference: [1] Tetrahedron, 2006, vol. 62, # 42, p. 9832 - 9839
  • 3
  • [ 201230-82-2 ]
  • [ 100-66-3 ]
  • [ 6971-51-3 ]
  • [ 612-16-8 ]
  • [ 123-11-5 ]
  • [ 105-13-5 ]
Reference: [1] Chemistry Letters, 1987, p. 1113 - 1116
  • 4
  • [ 612-16-8 ]
  • [ 6342-77-4 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 5
  • [ 612-16-8 ]
  • [ 6099-03-2 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 6
  • [ 612-16-8 ]
  • [ 33538-83-9 ]
Reference: [1] Chemistry Letters, 2013, vol. 42, # 9, p. 1051 - 1052
  • 7
  • [ 67-56-1 ]
  • [ 201230-82-2 ]
  • [ 612-16-8 ]
  • [ 616-38-6 ]
  • [ 27798-60-3 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 5, p. 969 - 972
  • 8
  • [ 612-16-8 ]
  • [ 22976-68-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 835 - 844
[2] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 835 - 844
  • 9
  • [ 612-16-8 ]
  • [ 80866-82-6 ]
YieldReaction ConditionsOperation in experiment
98% With lithium bromide monohydrate; [bis(acetoxy)iodo]benzene In 2,2,2-trifluoroethanol at 20℃; for 0.166667 h; General procedure: To a solution of alkoxybenzylalcohol 1 (0.2 mmol) in CF3CH2OH (1 mL) were added LiBr·H2O (0.2 mmol) and PhI(OAc)2 (0.2 mmol) atroom temperature. After completion of the reaction as indicated by TLC monitoring, saturated aq. Na2SO3 wasadded and the mixture was extracted with CH2Cl2. The combined organic layers were washed with brine, driedover anhydrous Na2SO4 and then concentrated in vacuo. The residue was purified by silica gel columnchromatography to afford pure monobrominated compounds 2.
Reference: [1] Synlett, 2018, vol. 29, # 17, p. 2275 - 2278
[2] Tetrahedron Letters, 2000, vol. 41, # 46, p. 8881 - 8885
[3] Synthetic Communications, 2007, vol. 37, # 9, p. 1571 - 1577
  • 10
  • [ 612-16-8 ]
  • [ 80866-82-6 ]
  • [ 135-02-4 ]
Reference: [1] Synthetic Communications, 2007, vol. 37, # 9, p. 1571 - 1577
  • 11
  • [ 612-16-8 ]
  • [ 193546-31-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 3, p. 835 - 844
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