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[ CAS No. 321436-06-0 ] {[proInfo.proName]}

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Chemical Structure| 321436-06-0
Chemical Structure| 321436-06-0
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Product Details of [ 321436-06-0 ]

CAS No. :321436-06-0 MDL No. :MFCD07774199
Formula : C8H6BrNO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZAXUQDMKVBOVCR-UHFFFAOYSA-N
M.W : 228.04 Pubchem ID :14305112
Synonyms :

Calculated chemistry of [ 321436-06-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.96
TPSA : 38.33 ?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) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 1.21
Log Po/w (MLOGP) : 1.26
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 1.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.556 mg/ml ; 0.00244 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 2.36 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.074 mg/ml ; 0.000324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 321436-06-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 321436-06-0 ]

* 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 [ 321436-06-0 ]

[ 321436-06-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 26215-14-5 ]
  • [ 321436-06-0 ]
YieldReaction ConditionsOperation in experiment
9% With tert.-butylnitrite; copper(ll) bromide; In acetonitrile; for 3h; INTERMEDIATE 12; 7-Bromo-4H-benzori,41oxazm-3-one; Intermediate 11 (0.5 g, 3.0 mmol), copper(II) bromide (0.67 g, 3.3 mmol) and tert- butyl nitrite (0.52 mL, 4.3 mmol) were combined in acetonitrile (30 mL) and stirred for 3 h. The mixture was partitioned between EtOAc (100 mL) and water (100 mL). The organics were dried (MgSO4), filtered and concentrated in vacuo to give a crude product which was purified by prep ηPLC to yield the title compound as a beige solid (65 mg, 9%). δη (DMSO-d6) 4.60 (2H, br s), 6.83 (IH, d, J 8.3 Hz), 7.10-7.20 (2H, m), 10.83 (IH, br s).
  • 2
  • [ 321436-06-0 ]
  • [ 1361110-64-6 ]
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