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[ CAS No. 1667-12-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1667-12-5
Chemical Structure| 1667-12-5
Structure of 1667-12-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1667-12-5 ]

CAS No. :1667-12-5 MDL No. :MFCD00016713
Formula : C14H14O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SFHGONLFTNHXDX-UHFFFAOYSA-N
M.W : 214.26 Pubchem ID :611786
Synonyms :

Calculated chemistry of [ 1667-12-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.14
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.13
TPSA : 40.46 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.149 mg/ml ; 0.000696 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.175 mg/ml ; 0.000816 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.58
Solubility : 0.00562 mg/ml ; 0.0000262 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 1667-12-5 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P310 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1667-12-5 ]

* 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 [ 1667-12-5 ]

[ 1667-12-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 792-74-5 ]
  • [ 7732-18-5 ]
  • [ 1667-12-5 ]
YieldReaction ConditionsOperation in experiment
96.6% With LiAlH4; In tetrahydrofuran; ethanol; acetone; a) Preparation of 4,4'-bis (Hydroxy-Methyl) Biphenyl 789 mg (20.8 mmoles) of LiAlH4 in 150 ml of anhydrous THF (tetrahydrofuran) are placed in a 2-liter flask which has a mechanical agitator, cooler, filler funnel and heating bath. A solution, heated to 50° C., of 7.5 g (27.7 mmoles) of 4,4'-bis (methoxycarbonyl)biphenyl in 500 ml of anhydrous THF is added dropwise, over a period of 1 hour, to the mixture, heated in an inert atmosphere to 50° C. under agitation. After a further 30 minutes of agitation in a heating bath, the mixture is cooled to ambient temperature and the excess LiAlH4 is destroyed by the careful addition of 15 ml of a THF/H2 O (80:20) mixture. The reaction mixture is filtered on Septum G2, washing the precipitate with anydrous ethanol (3*100 ml). The combined filtrate and washings are evaporated to dryness under vacuum with the heating bath at 40° C. The residue is then redissolved with 100 ml of hot acetone (50° C.), eliminating the insoluble residue by filtration, dried on anhydrous Na2 SO4 and evaporated to dryness. 5.74 g of 4,4'-bis (hydroxymethyl) biphenyl are obtained with a molar yield of 96.6percent. Analysis: Melting Point: 195.8°-196° C. 1 H-NMR (DMSOD6): delta4.53 (d, 4H, CH2); 5.20 (t, 2H, OH); 7.35-7.65 (8H, aromatic) MS-EI: (M+)214; m/e 196, 183, 167, 165, 155, 152, 77.
  • 2
  • [ 792-74-5 ]
  • [ 1667-12-5 ]
YieldReaction ConditionsOperation in experiment
96.6% With LiAlH4; In tetrahydrofuran; tetrahydrofuran-water; acetone; a) Preparation of 4,4'-bis (Hydroxy-Methyl) Biphenyl. 789mg (20.8 mmoles) of LiAlH4 in 150ml of anhydrous THF (tetrahydrofuran) are placed in a 2-litre flask which has a mechanical agitator, cooler, filler funnel and heating bath. A solution, heated to 50oC, of 7.5g (27.7 mmoles) of 4,4'-bis (methoxycarbonyl)biphenyl in 500ml of anhydrous THF is added dropwise, over a period of 1 hour, to the mixture, heated in an inert atmosphere to 50oC under agitation. After a further 30 minutes of agitation in a heating bath, the mixture is cooled to ambient temperature and the excess LiAlH4 is destroyed by the careful addition of 15ml of a THF/H2O (80:20) mixture. The reaction mixture is filtered on Septum G2, washing the precipitate with anydrous ethanol (3x100ml). The combined filtrate and washings are evaporated to dryness under vacuum with the heating bath at 40oC. The residue is then redissolved with 100ml of hot acetone (50oC), eliminating the insoluble residue by filtration, dried on anhydrous Na2SO4 and evaporated to dryness. 5.74g of 4,4'-bis (hydroxymethyl) biphenyl are obtained with a molar yield of 96.6percent.
  • 3
  • [ 1667-12-5 ]
  • [ 17919-34-5 ]
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