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[ CAS No. 26673-30-3 ] {[proInfo.proName]}

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Chemical Structure| 26673-30-3
Chemical Structure| 26673-30-3
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Product Details of [ 26673-30-3 ]

CAS No. :26673-30-3 MDL No. :MFCD08544416
Formula : C10H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :KCJYJBGXUCXUPC-UHFFFAOYSA-N
M.W : 180.63 Pubchem ID :12206522
Synonyms :

Calculated chemistry of [ 26673-30-3 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.31
TPSA : 17.07 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) : -5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 2.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.0915 mg/ml ; 0.000506 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.129 mg/ml ; 0.000712 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0177 mg/ml ; 0.0000977 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 26673-30-3 ]

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 [ 26673-30-3 ]

* 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 [ 26673-30-3 ]
  • Downstream synthetic route of [ 26673-30-3 ]

[ 26673-30-3 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 41823-28-3 ]
  • [ 26673-30-3 ]
YieldReaction ConditionsOperation in experiment
62%
Stage #1: With hydrogenchloride; sodium nitrite In ethanol; water at 0℃; for 0.25 h;
Stage #2: With copper(l) chloride In ethanol; water at 95℃; for 0.25 h;
5-amino-3,4-dihydronaphthalen-l(2H)-one (1 g, 6.2 mmol) in HCl (36percent, 2 mL) and EtOH (8 mL) at 0 °C was treated with an aqueous solution of NaN02 (0.582 g, 8.4 mmol in 1 mL water for 15 min. This mixture was added to a solution of CuCl (0.3 g, 3.1 mmol) in HCl (36percent, 10 mL) at 95 °C and kept at this temperature for 15 min. The solution was cooled down to room temperature, diluted with water, and extracted with EtOAc. The organic phase was collected, washed with sat. NaHCC , dried over MgSC , and purified by column chromatography with 40-50percent EtOAc:Hex on silica gel. Desired compound was afforded. (0.7 g, 62percent). NMR (400 MHz, chloroform-d) δ 7.53 (dd, / = 7.8, 1.2 Hz, 1H), 7.14 (tt, / = 7.8, 0.7 Hz, 1H), 6.88 (dd, / = 7.8, 1.2 Hz, 1H), 3.70 (s, 2H), 2.69 (t, / = 6.2 Hz, 2H), 2.66 - 2.60 (m, 2H), 2.30 - 2.07 (m, 2H).
Reference: [1] Patent: WO2017/106624, 2017, A1, . Location in patent: Paragraph 00141
  • 2
  • [ 68449-31-0 ]
  • [ 26673-30-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 35, p. 9266 - 9270[2] Angew. Chem., 2013, vol. 125, # 35, p. 9436 - 9440
[3] Chemistry - A European Journal, 2015, vol. 21, # 14, p. 5561 - 5583
[4] Journal of the Chemical Society, 1959, p. 1027,1029
  • 3
  • [ 90401-68-6 ]
  • [ 26673-30-3 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1984, vol. 32, # 1, p. 130 - 151
  • 4
  • [ 96-48-0 ]
  • [ 108-90-7 ]
  • [ 26673-30-3 ]
  • [ 26673-32-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 8, p. 2281 - 2284
  • 5
  • [ 22991-05-5 ]
  • [ 26673-30-3 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760
  • 6
  • [ 62903-14-4 ]
  • [ 26673-30-3 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760
  • 7
  • [ 108-90-7 ]
  • [ 26673-30-3 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760
  • 8
  • [ 51114-94-4 ]
  • [ 26673-30-3 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 56, p. 8757 - 8760
  • 9
  • [ 529-34-0 ]
  • [ 26673-30-3 ]
Reference: [1] Patent: WO2017/106624, 2017, A1,
  • 10
  • [ 51114-73-9 ]
  • [ 26673-30-3 ]
Reference: [1] Patent: WO2017/106624, 2017, A1,
  • 11
  • [ 96-48-0 ]
  • [ 108-90-7 ]
  • [ 26673-30-3 ]
Reference: [1] Archiv der Pharmazie, 1975, vol. 308, # 2, p. 94 - 109
  • 12
  • [ 96-48-0 ]
  • [ 108-90-7 ]
  • [ 26673-30-3 ]
  • [ 26673-32-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 8, p. 2281 - 2284
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