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6-bromo-2,3-dihydro-1H-inden-1-one
5-Amino-6-bromo-2,3-dihydro-1H-inden-1-one
Chemistry
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6-bromo-2,3-dihydro-1H-inden-1-one

[ CAS No. 158205-19-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 158205-19-7
Chemical Structure| 158205-19-7
Chemical Structure| 158205-19-7
Structure of 158205-19-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 158205-19-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 158205-19-7 ]

SDS Specification
Alternatived Products of [ 158205-19-7 ]

Product Details of [ 158205-19-7 ]

CAS No. :158205-19-7 MDL No. :MFCD16877204
Formula : C9H8BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :CCOFLYKTUCBGSG-UHFFFAOYSA-N
M.W : 226.07 Pubchem ID :10398776
Synonyms :

Calculated chemistry of [ 158205-19-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.59
TPSA : 43.09 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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.76
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.483 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 1.43 mg/ml ; 0.00632 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0546 mg/ml ; 0.000242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 158205-19-7 ]

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

Application In Synthesis of [ 158205-19-7 ]

* 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 [ 158205-19-7 ]
  • Downstream synthetic route of [ 158205-19-7 ]

[ 158205-19-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 158205-18-6 ]
  • [ 158205-19-7 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogenchloride In water at 100℃; for 1 h; Inert atmosphere A mixture of N-(6-bromo-1-oxo-indan-5-yl)acetamide (13.1 g, 48.9 mmol) and 6 M aqueous hydrochloric acid (260 ml, 1.560 mol) was stirred at 100 oC for 1 h under nitrogen. The solution was cooled to 0 oC and adjusted to pH = 8 with 10 M aqueous sodium hydroxide solution. The precipitate formed was collected, washed with water, and dried under vacuum to afford 5-amino- 6-bromo-indan-1-one (10.8 g, 98percent) as a light brown powder. 1H NMR (400 MHz, CDCl3) δ 7.86 (s, 1H), 6.74 (s, 1H), 4.68 (s, 2H), 2.98 (t, J = 6.0 Hz, 2H), 2.64 (t, J = 6.0 Hz, 2H).
Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4897 - 4905
[2] Patent: WO2017/108723, 2017, A2, . Location in patent: Page/Page column 749
[3] Synthetic Communications, 1995, vol. 25, # 18, p. 2791 - 2806
[4] Tetrahedron, 2007, vol. 63, # 7, p. 1537 - 1543
[5] Patent: US5409944, 1995, A,
[6] Patent: US5604260, 1997, A,
  • 2
  • [ 24425-40-9 ]
  • [ 158205-19-7 ]
Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4897 - 4905
[2] Patent: WO2017/108723, 2017, A2,
  • 3
  • [ 157701-33-2 ]
  • [ 158205-19-7 ]
Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4897 - 4905
[2] Synthetic Communications, 1995, vol. 25, # 18, p. 2791 - 2806
[3] Patent: WO2017/108723, 2017, A2,
  • 4
  • [ 59856-06-3 ]
  • [ 158205-19-7 ]
Reference： [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 25, p. 4897 - 4905
[2] Synthetic Communications, 1995, vol. 25, # 18, p. 2791 - 2806
[3] Patent: WO2017/108723, 2017, A2,

Tags: 158205-19-7 synthesis path| 158205-19-7 SDS| 158205-19-7 COA| 158205-19-7 purity| 158205-19-7 application| 158205-19-7 NMR| 158205-19-7 COA| 158205-19-7 structure

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