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[ CAS No. 100-27-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 100-27-6
Chemical Structure| 100-27-6
Structure of 100-27-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 100-27-6 ]

CAS No. :100-27-6 MDL No. :MFCD00010202
Formula : C8H9NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :IKMXRUOZUUKSON-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :7494
Synonyms :

Calculated chemistry of [ 100-27-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.2
TPSA : 66.05 ?2

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) : -6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.43
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : -0.16
Consensus Log Po/w : 1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.75
Solubility : 2.95 mg/ml ; 0.0176 mol/l
Class : Very soluble
Log S (Ali) : -2.1
Solubility : 1.33 mg/ml ; 0.00793 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.0
Solubility : 1.65 mg/ml ; 0.00989 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.5

Safety of [ 100-27-6 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 100-27-6 ]

* 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.

  • Downstream synthetic route of [ 100-27-6 ]

[ 100-27-6 ] Synthesis Path-Downstream   1~7

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  • [ 7697-37-2 ]
  • [ 103-45-7 ]
  • [ 100-27-6 ]
  • [ 15121-84-3 ]
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  • [ 100-27-6 ]
  • [ 3056-33-5 ]
  • [ 218152-30-8 ]
  • 6
  • [ 100-27-6 ]
  • [ 603-35-0 ]
  • [ 19935-81-0 ]
YieldReaction ConditionsOperation in experiment
In dichloromethane; carbon tetrabromide; EXAMPLE 4 Preparation of 2,2 di (4-nitrophenyl) ethyl bromide To a stirred solution of 2,2 di (4-nitrophenyl) ethanol (0.155 g, 0.54 mmoles) produced by the process of Example 2 in carbon tetrabromide (1.08 moles, 0.362 g) was added triphenyl phosphine (21.08 mmoles, 0.289 g). The originally clear liquid turned yellow immediately, whilst thin layer chromatography indicated that no starting material was present. The solvent was removed under vacuum to give, after flash chromatography (eluent, 1:4 ethyl acetate: petrol ether), the bromide in crystalline form (yield 75%); recrystallisation was from methylene chloride.
  • 7
  • [ 100-27-6 ]
  • [ 83345-11-3 ]
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