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[ CAS No. 14805-29-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 14805-29-9
Chemical Structure| 14805-29-9
Structure of 14805-29-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 14805-29-9 ]

CAS No. :14805-29-9 MDL No. :MFCD12964181
Formula : C9H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RIVOBMOBWMOLDJ-RNGGSSJXSA-N
M.W : 165.19 Pubchem ID :10749555
Synonyms :

Calculated chemistry of [ 14805-29-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 46.17 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : 1.3
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 7.95 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (Ali) : -1.27
Solubility : 8.91 mg/ml ; 0.054 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.27
Solubility : 8.89 mg/ml ; 0.0538 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 14805-29-9 ]

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 [ 14805-29-9 ]

* 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 [ 14805-29-9 ]
  • Downstream synthetic route of [ 14805-29-9 ]

[ 14805-29-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 14166-28-0 ]
  • [ 14805-29-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
[2] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 12, p. 2139 - 2151
[3] Patent: WO2013/14665, 2013, A1,
[4] Patent: WO2013/121440, 2013, A1, . Location in patent: Page/Page column 29
  • 2
  • [ 6265-30-1 ]
  • [ 14805-29-9 ]
YieldReaction ConditionsOperation in experiment
91.4% With palladium 10% on activated carbon; hydrogen In methanolAutoclave; Industrial scale In an autoclave, 3.8 kg of palladium on carbon (10percent w/w 50percent H20) and imide 7 (68.8 kg, 421.3 mol) are suspended in methanol (1000 1). The autoclave isthen closed and inertized with nitrogen, and hydrogen (8 atm) is introduced. The reaction is monitored by hydrogen consumption and by GC. When the reaction is complete, the solution is concentrated to a small volume, and water (200 ml) is added to the resulting suspension in about half an hour. The suspension is then cooled, and the white solid is centrifuged and washed with 50 1 of water to obtain imide 5 (dry weight 63.6 kg, yield 9 1.4percent, purity [GC] 99.99percent).
Reference: [1] Patent: WO2015/56205, 2015, A1, . Location in patent: Page/Page column 13; 14
  • 3
  • [ 124-63-0 ]
  • [ 14805-29-9 ]
Reference: [1] Patent: WO2013/14665, 2013, A1, . Location in patent: Page/Page column 19
  • 4
  • [ 2746-19-2 ]
  • [ 14805-29-9 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 12, p. 2139 - 2151
[2] Chemical and Pharmaceutical Bulletin, 1991, vol. 39, # 9, p. 2288 - 2300
[3] Patent: WO2013/121440, 2013, A1,
  • 5
  • [ 542-92-7 ]
  • [ 14805-29-9 ]
Reference: [1] Patent: WO2013/121440, 2013, A1,
  • 6
  • [ 129-64-6 ]
  • [ 14805-29-9 ]
Reference: [1] Patent: WO2015/56205, 2015, A1,
  • 7
  • [ 186204-37-5 ]
  • [ 14805-29-9 ]
  • [ 367514-88-3 ]
YieldReaction ConditionsOperation in experiment
98.3%
Stage #1: With potassium carbonate In toluene at 105℃; for 15 h; Industrial scale
Stage #2: With hydrogenchloride In isopropyl alcoholIndustrial scale
Intermediate 4 (28.8 kg, 66.2 mol), intermediate 5 (12.0 kg, 72.8 mol) andpotassium carbonate (11.0 kg, 79.7 mol) are suspended in toluene (270 1), and theresulting suspension is heated at 105°C for 15 hours, monitoring the reaction by UPLC. When the reaction is complete, the mixture is left to cool at room temperature, and water (90 1) is added. The phases are separated, the organic solution is concentrated to a small volume, and Lurasidone is isolated as thehydrochloride after treatment with HCI in isopropanol (34.4 kg, yield 98.3percent, purity [HPLCJ 99.49percent).
Reference: [1] Patent: WO2015/56205, 2015, A1, . Location in patent: Page/Page column 14
[2] Patent: WO2013/121440, 2013, A1,
  • 8
  • [ 14805-29-9 ]
  • [ 367514-88-3 ]
Reference: [1] Patent: WO2013/14665, 2013, A1,
[2] Patent: WO2013/14665, 2013, A1,
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