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[ CAS No. 1245643-21-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1245643-21-3
Chemical Structure| 1245643-21-3
Chemical Structure| 1245643-21-3
Structure of 1245643-21-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1245643-21-3 ]

CAS No. :1245643-21-3 MDL No. :MFCD12755798
Formula : C10H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :STVSVQWHHDPUEX-UHFFFAOYSA-N
M.W : 256.10 Pubchem ID :46856486
Synonyms :

Calculated chemistry of [ 1245643-21-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 60.41
TPSA : 38.33 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.57
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 2.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.23
Solubility : 0.15 mg/ml ; 0.000586 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.401 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.25
Solubility : 0.0144 mg/ml ; 0.0000564 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.6

Safety of [ 1245643-21-3 ]

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 [ 1245643-21-3 ]

* 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.

  • Upstream synthesis route of [ 1245643-21-3 ]
  • Downstream synthetic route of [ 1245643-21-3 ]

[ 1245643-21-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1451389-06-2 ]
  • [ 530-62-1 ]
  • [ 1245643-21-3 ]
YieldReaction ConditionsOperation in experiment
2.3 g at 60℃; Step 2: Into the solution of 2-(2-amino-4-bromophenyl)propan-2-ol (2.3 g) in THF (50 mL) was added CDI (1.95 g) at rt., then the mixture was warmed to 60° C. and stirred for overnight. After solvent removal, the residue was dissolved in ethyl acetate and washed with 1M of HCl(aq) and brine, and dried with dry agent. After removal of the solvent, the residue was crystallized from DCM and hexane to provide 2.3 g of 7-bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one 7.37 was synthesized.
Reference: [1] Patent: WO2013/124026, 2013, A1, . Location in patent: Page/Page column 173
[2] Patent: KR2016/37198, 2016, A, . Location in patent: Paragraph 3363-3364; 3367
  • 2
  • [ 135484-83-2 ]
  • [ 1245643-21-3 ]
Reference: [1] Patent: KR2016/37198, 2016, A,
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