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[ CAS No. 1806-29-7 ] {[proInfo.proName]}

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Chemical Structure| 1806-29-7
Chemical Structure| 1806-29-7
Structure of 1806-29-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1806-29-7 ]

CAS No. :1806-29-7 MDL No. :MFCD00002210
Formula : C12H10O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IMHDGJOMLMDPJN-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :15731
Synonyms :
Chemical Name :2,2-Biphenol

Calculated chemistry of [ 1806-29-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.92
TPSA : 40.46 ?2

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.03
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.284 mg/ml ; 0.00153 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.637 mg/ml ; 0.00342 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.77
Solubility : 0.032 mg/ml ; 0.000172 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 1806-29-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P301+P312-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1806-29-7 ]

* 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 [ 1806-29-7 ]

[ 1806-29-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1806-29-7 ]
  • [ 118591-58-5 ]
  • [ 91859-84-6 ]
  • 2
  • [ 1806-29-7 ]
  • [ 557-20-0 ]
  • [ 65838-10-0 ]
  • C32H32N2O2Zn [ No CAS ]
  • 3
  • [ 1806-29-7 ]
  • [ 18628-07-4 ]
  • 4
  • [ 3325-11-9 ]
  • [ 1806-29-7 ]
  • C24H16N10O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% General procedure: To a mixture of compound 3(1.5 mmol) and 3M HCl (1.53 mL) at 0 °C, a solution of sodium nitrite (NaNO2, 1.58mmol) in water (3 mL) was added dropwise while maintaining the temperaturebelow 5 °C. After stirring for 30 min, asolution of diazonium chloride was prepared. Subsequently, a solution ofdiazonium chloride was added gradually to a mixture of phenols/anilines (4a,b; 6a?f;8a?k or 9a?e, 1.5 mmol), and ethanol (3 mL) at 0-5 °C. The reaction mixture was adjusted to pH 8-9 with 1 Maq. NaOH. After addition, the mixture was continued to stir for 3-6 h. Thesolid was collected, washed with water (3×15 mL), dried and purified by PTLC orsilica gel column chromatography to give the target products IIa?x.
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