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[ CAS No. 99455-08-0 ] {[proInfo.proName]}

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Chemical Structure| 99455-08-0
Chemical Structure| 99455-08-0
Structure of 99455-08-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 99455-08-0 ]

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Product Details of [ 99455-08-0 ]

CAS No. :99455-08-0 MDL No. :MFCD11877930
Formula : C10H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :ARPAPTVOXJPIHY-UHFFFAOYSA-N
M.W : 238.08 Pubchem ID :14220970
Synonyms :

Calculated chemistry of [ 99455-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.94
TPSA : 22.12 ?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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.19
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0353 mg/ml ; 0.000148 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.112 mg/ml ; 0.000472 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.69
Solubility : 0.00489 mg/ml ; 0.0000206 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 99455-08-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 99455-08-0 ]

* 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 [ 99455-08-0 ]

[ 99455-08-0 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 626-55-1 ]
  • [ 99455-08-0 ]
  • [ 99455-34-2 ]
  • 2
  • [ 124-41-4 ]
  • [ 99455-15-9 ]
  • [ 99455-08-0 ]
YieldReaction ConditionsOperation in experiment
98% In methanol; for 16.0h;Reflux; This compound was prepared from 7-bromo-2-chloroquinoline(2) in 98% yield as described for compound 1; Mp 68-69 C; 1HNMR (300 MHz, CDCl3): delta 8.05 (d, 1H, 1.8 Hz), 7.93 (d, 1H, 8.7 Hz),7.57 (d, 1H, 9.0 Hz), 7.47 (dd, 1H, 8.7 Hz and 1.8 Hz), 6.91 (d, 1H,9.0 Hz), 4.00 (s, 3H); MS (APCI, pos. 30 V) m/z: [M+H]+, 239.06.
  • 3
  • [ 99455-08-0 ]
  • [ 99470-99-2 ]
  • 4
  • [ 99465-10-8 ]
  • [ 99455-08-0 ]
  • 5
  • [ 99465-18-6 ]
  • [ 99455-08-0 ]
  • 6
  • [ 591-19-5 ]
  • [ 99455-08-0 ]
  • 7
  • [ 886853-93-6 ]
  • [ 99455-08-0 ]
  • [ 1223559-71-4 ]
  • 8
  • [ 1223559-74-7 ]
  • [ 99455-08-0 ]
  • [ 1223559-77-0 ]
  • 9
  • [ 177-11-7 ]
  • [ 99455-08-0 ]
  • 8-(2-methoxy-7-quinolyl)-1,4-dioxa-8-azaspiro[4.5]decane [ No CAS ]
YieldReaction ConditionsOperation in experiment
900 mg With sodium t-butanolate; In 1,4-dioxane; at 100.0℃; for 12.0h;Inert atmosphere; To a solution of 1,4-dioxa-8-azaspiro[4.5]decane (550 mg, 3.06 mmol) and 7-bromo-2- methoxyquinoline (875 mg, 3.67 mmol) in dioxane (5 mL) was added t-BuONa (883 mg, 9.18 mmol) under N2. After being heated with stirring at 100 C for 12 hrs, the resulting reaction mixture was cooled to rt and concentrated in vacuo. The residue was diluted with H20 (60 mL) and extracted with DCM (150 mL). The organic layer was washed with brine (60 mL), dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by flash column to give 8- (2-methoxy-7 -quinolyl)- 1 ,4-dioxa-8-azaspiro [4.5] decane (900 mg) as yellow oil.
  • 10
  • [ 99455-08-0 ]
  • 1-(2-methoxy-7-quinolyl)piperidin-4-one [ No CAS ]
  • 11
  • [ 99455-08-0 ]
  • 6-(2-methoxy-7-quinolyl)-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine [ No CAS ]
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