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[ CAS No. 29558-77-8 ] {[proInfo.proName]}

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Chemical Structure| 29558-77-8
Chemical Structure| 29558-77-8
Structure of 29558-77-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29558-77-8 ]

CAS No. :29558-77-8 MDL No. :MFCD00059076
Formula : C12H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :ARUBXNBYMCVENE-UHFFFAOYSA-N
M.W : 249.10 Pubchem ID :95093
Synonyms :

Calculated chemistry of [ 29558-77-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.6
TPSA : 20.23 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 4.67
Log Po/w (WLOGP) : 3.82
Log Po/w (MLOGP) : 3.75
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00317 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble
Log S (Ali) : -4.82
Solubility : 0.00375 mg/ml ; 0.0000151 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.2
Solubility : 0.00158 mg/ml ; 0.00000635 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.38

Safety of [ 29558-77-8 ]

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

Application In Synthesis of [ 29558-77-8 ]

* 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.

  • Downstream synthetic route of [ 29558-77-8 ]

[ 29558-77-8 ] Synthesis Path-Downstream   1~4

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  • [ 496868-77-0 ]
  • 3
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  • [ 725-14-4 ]
  • 4
  • [ 29558-77-8 ]
  • [ 76969-87-4 ]
  • [ 796072-26-9 ]
YieldReaction ConditionsOperation in experiment
50% A solution of 4 -BROMOBIPHENY-4-OL (883 mg, 3.55 mmol) in DMF (10 mL) was treated with NaH (148 mg, 3.72 mmol). After stirring for 10 min, (L)-4-bromo-2-tert-butoxycarbonylamino- butyric acid methyl ester (1 g, 3.38 mmol) was added and the reaction mixture was stirred an additional 16 h. Once complete, the reaction mixture was diluted with ethyl acetate (100 mL), washed successively with sat. aq NH4CL and sat. aq NaCl, dried over MGS04, filtered, and concentrated. Purification by flash column chromatography (10% ethyl acetate in heptane) provided 4- (4 -BROMOBIPHEN-4-YLOXY)-2-TERT- butoxycarbonylaminobutyric acid methyl ester as white solid (0.79 g, 50%). 1H NMR (CDC13), 8 7. 50 (d, J = 8 Hz, 2 H), 7.44 (d, J = 8 Hz, 2 H), 7.38 (d, J = 8 Hz, 2 H), 6.92 (d, J = 8 Hz, 2 H), 5.28 (m, 1 H), 4.51 (m, 1 H), 4. 08 (t, J = 8 Hz, 2 H), 3.77 (s, 3 H), 2.34 (m, 2 H), 1.44 (s, 9 H). LCMS, 466 (M+ +1).
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