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[ CAS No. 1522778-35-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1522778-35-3
Chemical Structure| 1522778-35-3
Chemical Structure| 1522778-35-3
Structure of 1522778-35-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1522778-35-3 ]

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Product Details of [ 1522778-35-3 ]

CAS No. :1522778-35-3 MDL No. :MFCD24108595
Formula : C9H8BrClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LXRLPGXLBLBKTR-UHFFFAOYSA-N
M.W : 263.52 Pubchem ID :81446174
Synonyms :

Calculated chemistry of [ 1522778-35-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.4
TPSA : 26.3 Ų

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) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 3.46
Log Po/w (WLOGP) : 3.2
Log Po/w (MLOGP) : 3.52
Log Po/w (SILICOS-IT) : 3.49
Consensus Log Po/w : 3.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0361 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0533 mg/ml ; 0.000202 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.33
Solubility : 0.0123 mg/ml ; 0.0000467 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 1522778-35-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1522778-35-3 ]

* 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 [ 1522778-35-3 ]

[ 1522778-35-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1522778-35-3 ]
  • [ 1780600-21-6 ]
YieldReaction ConditionsOperation in experiment
95% With sodium tetrahydroborate; ethanol; calcium chloride at 0 - 20℃; for 2.66667h; 33.B1 STEP B1 : Preparation of (5-bromo-3-chloro-2-methylphenyl)methanol Methyl 5 -bromo-3-chloro-2 -methyl -benzoate (1 eq., 20.0 g, 75.9 mmol) was dissolved in EtOH (1193) (500mL), then sodium borohydride (3 eq., 8.6 g, 227.7mmol) was added to the stirred mixture at 0 °C. The mixture was stirred at this temperature for 10 min and calcium chloride (3 eq., 25.3 g, 227.7mmol) was added over a period of 30min. Then it was allowed to warm to RT and stirred atRT for 2h. The reaction mixture was quenched with cold 1M aq. HC1 solution, extracted with EtOAc, the organic phase was separated, dried over MgSC>4, concentrated under reduced pressure to give the crude product (17.0 g, 95% yield) as white solid, which was used in the next step without further purification. (1194) 'H-NMR (400 MHz, DMSO-d6) d ppm: 7.58 (s, 1 H), 7.53 (s, 1 H), 5.42 (t, 1H), 4.52 (d, 2 H), 2.21 (s, 3 H)
95% With sodium tetrahydroborate; ethanol; calcium chloride at 0 - 20℃; for 2.66667h; 33.B1 STEP B1 : Preparation of (5-bromo-3-chloro-2-methylphenyl)methanol Methyl 5 -bromo-3-chloro-2 -methyl -benzoate (1 eq., 20.0 g, 75.9 mmol) was dissolved in EtOH (1193) (500mL), then sodium borohydride (3 eq., 8.6 g, 227.7mmol) was added to the stirred mixture at 0 °C. The mixture was stirred at this temperature for 10 min and calcium chloride (3 eq., 25.3 g, 227.7mmol) was added over a period of 30min. Then it was allowed to warm to RT and stirred atRT for 2h. The reaction mixture was quenched with cold 1M aq. HC1 solution, extracted with EtOAc, the organic phase was separated, dried over MgSC>4, concentrated under reduced pressure to give the crude product (17.0 g, 95% yield) as white solid, which was used in the next step without further purification. (1194) 'H-NMR (400 MHz, DMSO-d6) d ppm: 7.58 (s, 1 H), 7.53 (s, 1 H), 5.42 (t, 1H), 4.52 (d, 2 H), 2.21 (s, 3 H)
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