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[ CAS No. 14472-14-1 ] {[proInfo.proName]}

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Chemical Structure| 14472-14-1
Chemical Structure| 14472-14-1
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Quality Control of [ 14472-14-1 ]

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Product Details of [ 14472-14-1 ]

CAS No. :14472-14-1 MDL No. :MFCD00079723
Formula : C7H7BrO Boiling Point : No data available
Linear Structure Formula :- InChI Key :GPOQODYGMUTOQL-UHFFFAOYSA-N
M.W : 187.03 Pubchem ID :72857
Synonyms :

Calculated chemistry of [ 14472-14-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.13
TPSA : 20.23 ?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) : -5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.86
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.44

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.29
Solubility : 0.0949 mg/ml ; 0.000507 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.213 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.162 mg/ml ; 0.000865 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 14472-14-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 14472-14-1 ]

* 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 [ 14472-14-1 ]

[ 14472-14-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 14472-14-1 ]
  • [ 1013-83-8 ]
  • 5-bromo-[2]naphthoic acid-(4-bromo-3-methyl-phenyl ester) [ No CAS ]
  • 2
  • [ 108-39-4 ]
  • [ 14472-14-1 ]
  • [ 14847-51-9 ]
  • 3
  • [ 14472-14-1 ]
  • [ 74204-00-5 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 3 The method is as in Example 1, but using 2.9 mmol of 3-methyl-4-bromophenol. After 48 hours of reaction at ambient temperature, 80percent of 3-methyl-5-bromophenol is formed.
YieldReaction ConditionsOperation in experiment
80% Example 24(e) 3-1H-Benzoimidazol-2-yl-6-(2-ethyl-4-hydroxyphenyl)-1H-indazole Example 24 (e) was prepared in a similar manner to that described for Example 24(a), except that 4-bromo-3-ethyl-phenol, prepared in 80% yield according to the procedure described by Carreno et. al., Syn. Lett., 11, 1241-42 (1997) for the synthesis of 4-bromo-3-methyl-phenol, was used instead of 4-bromo-2-methoxy-5-methyl-phenol in step (vi). 1H NMR (300 MHz, DMSO-d6) delta 13.66 (s, 1H), 13.02 (s, 1H), 9.43 (s, 1H), 8.49 (d, 1H, J=8.4 Hz), 7.72 (d, 1H, J=6.9 Hz), 7.53 (d, 1H, J=6.9 Hz), 7.44 (s, 1H), 7.18-7.25 (m, 3H), 7.06 (d, 1H, J=8.1 Hz), 6.75 (d, 1H, J=2.1 Hz), 6.66 (dd, 1H, J=8.1, 2.1 Hz), 2.50 (q, 2H, J=7.5 Hz), 1.04 (t, 3H, J=7.5 Hz). MS (ES) [m+H]/z calc'd 355, found 355; [m-H]/z calc'd 353, found 353.
  • 6
  • [ 74-96-4 ]
  • [ 14472-14-1 ]
  • [ 68155-69-1 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile; at 80℃; Example XVI.1 (general route) 1 -Bromo-4-cvclopropylmethoxybenzene 5.0 g (28.9 mmol) 4-bromophenol, 3.93 g (43.4 mmol) (chloromethyl)cyclopropane and 7.99 g (57.8 mmol) K2CO3 are added to 10 mL DMF and stirred at 80°C over night. Afterwards the reaction mixture is diluted with water and extracted with DCM. The organic layer is dried over MgSO4 and the solvent is removed in vacuo. CioHn BrO (M= 227.1 g/mol) EI-MS: 226/228 [M]+ Rt (HPLC): 1 .20 min (method C) The following compounds are prepared analogously to example XVI.1 For example XVI.2 and XVI.24 the reaction temperature is 120 °C. For the examples XVI.17-23 and XVI.3132ACN is used as solvent. The example XVI.30 can be prepared also by using Mitsunobu conditions (2,2- difluorocydopropylnnethanol, appropriate phenol, DIAD, TPP; THF, r.t. over night)
  • 7
  • [ 263400-88-0 ]
  • [ 14472-14-1 ]
  • 1-bromo-4-(3-methanesulfonylpropoxy)-2-methylbenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
91% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h; (A) To a mixture of 4-bromo-3-methylphenol (1 g, 5.35 mmol) and K2CO3 (1.1 g, 7.96 mmol) in DMF (10 mL) was added <strong>[263400-88-0]3-(methylsulfonyl)propyl 4-methylbenzenesulfonate</strong> (1.72 g, 5.88 mmol) and the resultant mixture was stirred at 80 C for 2 h. After cooling to rt, satd. aq. NH4Cl (10 mL) was added and the resultant solution was extracted with EtOAc (3 x 20 mL). The combined organic extracts were concentrated under reduced pressure and the residue thus obtained was purified by silica gel chromatography (0-30% ethyl acetate/petroleum ether) to afford 1-bromo-4-(3-methanesulfonylpropoxy)-2- methylbenzene (1.5 g, 91 %) as a white solid. 1H NMR (CDCl3) 7.40 (d, J = 8.7 Hz, 1H), 6.78 (d, J = 2.7 Hz, 1H), 6.59 (dd, J = 3.0, 8.7 Hz, 1H), 4.06 - 4.16 (m, 2H), 3.24(t, J =7.8 Hz, 2H), 2.95 (s, 3H), 2.29 - 2.38(m, 5H).
91% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 2h; (A) To a mixture of 4-bromo-3-methylphenol (1 g, 5.35 mmol) and K2CO3 (1.1 g, 7.96 mmol) in DMF (10 mL) was added <strong>[263400-88-0]3-(methylsulfonyl)propyl 4-methylbenzenesulfonate</strong> (1.72 g, 5.88 mmol) and the resultant mixture was stirred at 80 C. for 2 h. After cooling to rt, satd. aq. NH4Cl (10 mL) was added and the resultant solution was extracted with EtOAc (3*20 mL). The combined organic extracts were concentrated under reduced pressure and the residue thus obtained was purified by silica gel chromatography (0-30% ethyl acetate/petroleum ether) to afford 1-bromo-4-(3-methanesulfonylpropoxy)-2-methylbenzene (1.5 g, 91%) as a white solid. 1H NMR (CDCl3) delta 7.40 (d, J=8.7 Hz, 1H), 6.78 (d, J=2.7 Hz, 1H), 6.59 (dd, J=3.0, 8.7 Hz, 1H), 4.06-4.16 (m, 2H), 3.24 (t, J=7.8 Hz, 2H), 2.95 (s, 3H), 2.29-2.38 (m, 5H).
  • 8
  • [ 14472-14-1 ]
  • [ 194152-05-1 ]
  • 4-(4-bromo-3-methylphenoxy)tetrahydro-2H-thiopyran 1,1-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With di-tert-butyl-diazodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 50℃;Inert atmosphere; General Procedure B: (0436) To a mixture of the alcohol (0.2 mmol) and the phenol (0.3 mmol) in dry THF (1 mL) was added a mixture of the phosphine (Ph3P, Bu3P or t-Bu3P; 0.3 mmol) and the azidodicarboxylate (DEAD, DIAD, DBAD or ADDP; 0.3 mmol), and the resultant solution was stirred under argon for 1-16 h. The mixture was then either worked up by an extractive process (ex., quenching with satd. aq. NH4Cl and extraction with EtOAc) or concentrated directly under reduced pressure and the resultant residue was purified by silica gel chromatography (EtOAc/heptanes) or EtOAc/petroleum ether to afford the desired phenolic ether. (A) 4-(4-Bromo-3-methylphenoxy)tetrahydro-2H-thiopyran 1,1-dioxide was prepared from 4-bromo-3-methylphenol and <strong>[194152-05-1]4-hydroxytetrahydro-2H-thiopyran 1,1-dioxide</strong> following General Procedure B, using DBAD and Ph3P at a reaction temperature of 50° C. overnight. 1H NMR (CDCl3) delta 7.43 (d, J=8.7 Hz, 1H), 6.84 (d, J=3.0 Hz, 1H), 6.64 (dd, J=2.7, 8.7 Hz, 1H), 4.59-4.61 (m, 1H), 3.33-3.43 (m, 2H), 2.90-2.96 (m, 2H), 2.30-2.48 (m, 7H).
  • 9
  • [ 871836-51-0 ]
  • [ 14472-14-1 ]
  • C13H10BrN3O [ No CAS ]
  • 10
  • [ 14472-14-1 ]
  • [ 1186194-98-8 ]
  • C13H8BrClF3NO [ No CAS ]
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