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[ CAS No. 223671-15-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 223671-15-6
Chemical Structure| 223671-15-6
Chemical Structure| 223671-15-6
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Product Details of [ 223671-15-6 ]

CAS No. :223671-15-6 MDL No. :MFCD02093963
Formula : C9H6BrNO Boiling Point : -
Linear Structure Formula :- InChI Key :DSOKREQUHLPVFR-UHFFFAOYSA-N
M.W : 224.05 Pubchem ID :11276133
Synonyms :

Calculated chemistry of [ 223671-15-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.47
TPSA : 33.12 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) : -5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0575 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.17 mg/ml ; 0.000757 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0232 mg/ml ; 0.000104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 223671-15-6 ]

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 [ 223671-15-6 ]

* 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 [ 223671-15-6 ]
  • Downstream synthetic route of [ 223671-15-6 ]

[ 223671-15-6 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 108-05-4 ]
  • [ 1427180-45-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 2
  • [ 585-76-2 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 3
  • [ 1711-09-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 4
  • [ 223671-15-6 ]
  • [ 215453-51-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 8, p. 913 - 918
[2] Patent: WO2004/828, 2003, A1,
[3] Patent: WO2005/120509, 2005, A1, . Location in patent: Page/Page column 69-70
  • 5
  • [ 223671-15-6 ]
  • [ 215453-51-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
[2] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[3] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 18, p. 2753 - 2758
[4] Journal of Medicinal Chemistry, 2007, vol. 50, # 10, p. 2341 - 2351
[5] Patent: US2002/45613, 2002, A1,
  • 6
  • [ 223671-15-6 ]
  • [ 215453-53-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1999, vol. 9, # 19, p. 2837 - 2842
[2] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 8, p. 913 - 918
  • 7
  • [ 215453-51-3 ]
  • [ 223671-15-6 ]
YieldReaction ConditionsOperation in experiment
2.7 g at 100℃; for 4 h; To a solution of 7-bromo-1-chloroisoquinoline 1a (2.70 g, 11.10 mmol) in acetic acid (50 mL) was addedammonium acetate 1b (8.50 g, 111.10 mmol). Reaction mixture was stirred at 100°C for 4 h. The reaction mixture wasconcentrated in vacuo, and to the residue was added water. The precipitate was collected by filtration and washed withwater to give 7-bromoisoquinolin-1(2H)-one 1c (2.7 g, white solid). The product was used in the next step directly withoutpurification.MS m/z (ESI): 225.9 [M+1]1H NMR (400 MHz, CDCl3) δ 8.55 (d, J = 1.8 Hz, 1H), 7.75 (dd, J = 2.1, 8.5 Hz, 1H), 7.43 (d, J = 8.6 Hz, 1H), 7.14 (d,J = 6.2 Hz, 1H), 6.52 (d, J = 7.3 Hz, 1H)
Reference: [1] Chemical Communications, 2018, vol. 54, # 75, p. 10574 - 10577
[2] Patent: EP3042907, 2016, A1, . Location in patent: Paragraph 0324; 0325
  • 8
  • [ 108-05-4 ]
  • [ 1427180-45-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 9
  • [ 1200-07-3 ]
  • [ 223671-15-6 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
[2] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
[3] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10464 - 10467
  • 10
  • [ 585-76-2 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 11
  • [ 1711-09-7 ]
  • [ 190777-77-6 ]
  • [ 223671-15-6 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 18, p. 4718 - 4721
  • 12
  • [ 1122-91-4 ]
  • [ 223671-15-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 14, p. 5522 - 5537
[2] Journal of the American Chemical Society, 2015, vol. 137, # 33, p. 10464 - 10467
  • 13
  • [ 27465-66-3 ]
  • [ 223671-15-6 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 5, p. 725 - 730
  • 14
  • [ 58794-09-5 ]
  • [ 223671-15-6 ]
Reference: [1] Patent: US6339099, 2002, B1, . Location in patent: Page column 45-46
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