Alternatived Products of [ 865186-82-9 ]
Product Details of [ 865186-82-9 ]
CAS No. : 865186-82-9
MDL No. : MFCD16659627
Formula :
C6 H6 BrNO2
Boiling Point : -
Linear Structure Formula : -
InChI Key : PKYXJNNPHVMPDQ-UHFFFAOYSA-N
M.W :
204.02
Pubchem ID : 21525613
Synonyms :
Calculated chemistry of [ 865186-82-9 ]
Physicochemical Properties
Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.35
TPSA : 42.23 Ų
Pharmacokinetics
GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.44 cm/s
Lipophilicity
Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 1.55
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : 0.86
Consensus Log Po/w : 1.25
Druglikeness
Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56
Water Solubility
Log S (ESOL) : -2.39
Solubility : 0.84 mg/ml ; 0.00412 mol/l
Class : Soluble
Log S (Ali) : -2.05
Solubility : 1.83 mg/ml ; 0.00899 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.4
Solubility : 8.1 mg/ml ; 0.0397 mol/l
Class : Soluble
Medicinal Chemistry
PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69
Safety of [ 865186-82-9 ]
Application In Synthesis of [ 865186-82-9 ]
* 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.
Upstream synthesis route of [ 865186-82-9 ] Downstream synthetic route of [ 865186-82-9 ]
2
[ 6973-60-0 ]
[ 865186-82-9 ]
[ 66067-06-9 ]
Yield Reaction Conditions Operation in experiment
With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 0 - 70℃; for 1h;
NBS (6.3 g, 35.4 mmol) was added in portions over 15 minutes to a stirred solution of 1-methyl-1/-/-pyrrole-2-carboxylic acid (2.1 g, 16.78 mmol) in DMF (30 ml.) at 0 0C. Upon complete addition the mixture was slowly brought to 700C. After 1 h, the solution was partitioned between H2O-CHCI3, the aqueous phase was adjusted to pH 3 and the aqueous phase was washed several times with CHCI3. The combined organic fractions were dried (Na2SO4) and concentrated under vacuum to yield a 3:4 mixture of 5-bromo-1-methyl-1 /-/-pyrrole-2-carboxylic acid and 4,5-dibromo-1-methyl-1 /-/-pyrrole-2-carboxylic acid (3.4g) which was used directly without further purification: LCMS (ES) m/z = 206/286 (M+H)+.
3
[ 865186-82-9 ]
[ 943323-35-1 ]
[ 66067-06-9 ]
[ 1047645-24-8 ]
[ 1047645-23-7 ]
Yield Reaction Conditions Operation in experiment
With N-ethyl-N,N-diisopropylamine; bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate; In chloroform;
To a solution of 5-bromo-1 -methyl-1 /-/-pyrrole-2-carboxylic acid and 4,5- dibromo-1 -methyl-1 /-/-pyrrole-2-carboxylic acid (1.3 g), 1 ,1-dimethylethyl (2-amino- 3-phenylpropyl)carbamate (1.2 g, 4.8 mmol) [from Preparation 2] and PyBrop (2.6 g, 5.6 mmol) in CHCI3 (30 ml.) was added diisopropylethyl amine (2.8 ml_, 16.1 mmol). The reaction mixture was stirred overnight, adsorbed onto silica and purified via column chromatography [1 :3 EtOAc/hexanes] to give a 1 :1 mixture of 1 ,1-dimethylethyl (2 -[(5-bromo-1 -methyl-1 /-/-pyrrol-2-yl)carbonyl]amino}-3- phenylpropyl)carbamate and 1 ,1-dimethylethyl (2-[(4,5-dibromo-1 -methyl-1 H- pyrrol-2-yl)carbonyl]amino}-3-phenylpropyl)carbamate (800 mg): LCMS (ES) m/z = 438/518 (M+H)+.
4
[ 865186-82-9 ]
tert-butyl (3-(5-(methylcarbamoyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazol-1-yl)cyclohexyl)carbamate
[ No CAS ]
cis-1-(3-(5-bromo-1-methyl-1H-pyrrole-2-carboxamido)cyclohexyl)-N-methyl-2-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamide
[ No CAS ]
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