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[ CAS No. 1260665-00-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1260665-00-6
Chemical Structure| 1260665-00-6
Chemical Structure| 1260665-00-6
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Product Details of [ 1260665-00-6 ]

CAS No. :1260665-00-6 MDL No. :MFCD18250308
Formula : C10H12BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :PVXORKMUACYCGX-UHFFFAOYSA-N
M.W : 242.11 Pubchem ID :72213232
Synonyms :

Calculated chemistry of [ 1260665-00-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.22
TPSA : 21.26 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 1.64
Log Po/w (WLOGP) : 1.4
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.542 mg/ml ; 0.00224 mol/l
Class : Soluble
Log S (Ali) : -1.7
Solubility : 4.84 mg/ml ; 0.02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0287 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 1260665-00-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1260665-00-6 ]

* 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 [ 1260665-00-6 ]

[ 1260665-00-6 ] Synthesis Path-Downstream   1~4

  • 1
  • C22H38BrNOSn [ No CAS ]
  • [ 1260665-00-6 ]
YieldReaction ConditionsOperation in experiment
79 mg With 2,6-dimethylpyridine; copper(II) bis(trifluoromethanesulfonate) In dichloromethane at 20℃; for 12h; Inert atmosphere;
  • 2
  • [ 3132-99-8 ]
  • [ 1260665-00-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: dichloromethane / 20 °C / Molecular sieve; Inert atmosphere 2: 2,6-dimethylpyridine; copper(II) bis(trifluoromethanesulfonate) / dichloromethane / 12 h / 20 °C / Inert atmosphere
  • 3
  • [ 1260665-00-6 ]
  • 3-(3-bromophenyl)morpholine hydrochloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
5.5 g With hydrogenchloride In diethyl ether at 0 - 20℃; for 2h;
  • 4
  • C12H18BrNOSi [ No CAS ]
  • [ 1260665-00-6 ]
YieldReaction ConditionsOperation in experiment
88% With trimethylsilyl trifluoromethanesulfonate; 2,4,6-triphenylpyrylium tetrafluoroborate In acetonitrile at 20℃; Irradiation; Flow reactor; Inert atmosphere;
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