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[ CAS No. 1075-34-9 ] {[proInfo.proName]}

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Chemical Structure| 1075-34-9
Chemical Structure| 1075-34-9
Structure of 1075-34-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1075-34-9 ]

CAS No. :1075-34-9 MDL No. :MFCD01863677
Formula : C9H8BrN Boiling Point : -
Linear Structure Formula :- InChI Key :BJUZAZKEDCDGRW-UHFFFAOYSA-N
M.W : 210.07 Pubchem ID :5003968
Synonyms :

Calculated chemistry of [ 1075-34-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 15.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 3.24
Log Po/w (MLOGP) : 2.61
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.73
Solubility : 0.0395 mg/ml ; 0.000188 mol/l
Class : Soluble
Log S (Ali) : -3.14
Solubility : 0.152 mg/ml ; 0.000722 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.53
Solubility : 0.00621 mg/ml ; 0.0000296 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.28

Safety of [ 1075-34-9 ]

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 [ 1075-34-9 ]

* 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 [ 1075-34-9 ]

[ 1075-34-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 1075-34-9 ]
  • [ 50-00-0 ]
  • [ 124-40-3 ]
  • [ 100387-87-9 ]
  • 2
  • [ 99847-70-8 ]
  • [ 1075-34-9 ]
  • 3
  • [ 67-64-1 ]
  • [ 589-21-9 ]
  • [ 1075-34-9 ]
  • 4
  • [ 500-22-1 ]
  • [ 1075-34-9 ]
  • 5-Bromo-2-methyl-3-(pyridin-3-ylmethyl)-1H-indole [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylsilane; In methanol; dichloromethane; trifluoroacetic acid; PREPARATION 8 5-Bromo-2-methyl-3-(3-pyridylmethyl)-1H-indole A solution of <strong>[1075-34-9]5-bromo-2-methyl-1H-indole</strong> (J. Chem. Soc., 1428 (1965)) (2.0 g) and 3-pyridinecarboxaldehyde (1.02 g) in dry dichloromethane (20 ml) was added dropwise over 10 minutes to a stirred solution of triethylsilane(3.30 g) in trifluoroacetic acid (20 ml) at 0° C. The solution was stirred at 0° C. for 30 minutes and then evaporated under vacuum, keeping the temperature below 35° C. The residue was dissolved in dichloromethane, and the solution was washed with 2N sodium hydroxide, water and dried (MgSO4). The solution was evaporated and the residue was chromatographed on silica gel, using dichloromethane/methanol (50:1) as eluent. The product fractions were combined and evaporated, and the residue was crystallized from ether to give the title compound (2.15 g), m.p. 188°-190° C. Found: C,59.62; H,4.43; N,9.26. C15 H13 BrN2 requires: C,59.82; H,4.35; N,9.30percent.
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