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[ CAS No. 16657-10-6 ] {[proInfo.proName]}

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Chemical Structure| 16657-10-6
Chemical Structure| 16657-10-6
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Product Details of [ 16657-10-6 ]

CAS No. :16657-10-6 MDL No. :MFCD11219497
Formula : C9H9BrO Boiling Point : -
Linear Structure Formula :- InChI Key :RNXQQZNOSYBFTN-UHFFFAOYSA-N
M.W :213.07 Pubchem ID :13330208
Synonyms :

Calculated chemistry of [ 16657-10-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.93
TPSA : 20.23 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) : -6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.257 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.21
Solubility : 1.32 mg/ml ; 0.00621 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.28
Solubility : 0.112 mg/ml ; 0.000524 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 16657-10-6 ]

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

Application In Synthesis of [ 16657-10-6 ]

* 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.

  • Upstream synthesis route of [ 16657-10-6 ]
  • Downstream synthetic route of [ 16657-10-6 ]

[ 16657-10-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 16657-10-6 ]
  • [ 16657-07-1 ]
  • [ 45738-35-0 ]
YieldReaction ConditionsOperation in experiment
69% With sulfuric acid In waterReflux [00163] 4-Bromo-lH-indene (d): Compound c (150 g, 704 mmol, 1 equiv) was suspended in a mixture of concentrated sulfuric acid (250 mL) and water (1.25 L). The mixture was refluxed overnight. The reaction was cooled and extracted with 1.5 L of dichloromethane. The organic layer was washed with saturated sodium bicarbonate (1.5 L), dried over sodium sulfate, and concentrated under reduced pressure. The residue was purified over silica gel (800 g), eluting with heptanes to give compound d (95 g, 69percent yield) as a light yellow oil.
Reference: [1] Patent: WO2015/95188, 2015, A1, . Location in patent: Paragraph 00163
[2] Angewandte Chemie - International Edition, 2010, vol. 49, # 38, p. 6877 - 6880
[3] Patent: US9249239, 2016, B2, . Location in patent: Page/Page column 51; 52
  • 2
  • [ 16657-10-6 ]
  • [ 16657-07-1 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 22, p. 4226 - 4237
[2] Anales de la Real Sociedad Espanola de Fisica y Quimica, 1956, vol. <B> 52, p. 117,121
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1968, vol. <C> 266, p. 447
  • 3
  • [ 98-29-3 ]
  • [ 16657-10-6 ]
  • [ 104-15-4 ]
  • [ 16657-07-1 ]
Reference: [1] Patent: US5180741, 1993, A,
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