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[ CAS No. 34328-61-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 34328-61-5
Chemical Structure| 34328-61-5
Chemical Structure| 34328-61-5
Structure of 34328-61-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34328-61-5 ]

CAS No. :34328-61-5 MDL No. :MFCD00011735
Formula : C7H4ClFO Boiling Point : -
Linear Structure Formula :- InChI Key :GVORVQPNNSASDM-UHFFFAOYSA-N
M.W : 158.56 Pubchem ID :593866
Synonyms :

Calculated chemistry of [ 34328-61-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.8
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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 2.2
Log Po/w (WLOGP) : 2.71
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 2.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.59
Solubility : 0.41 mg/ml ; 0.00259 mol/l
Class : Soluble
Log S (Ali) : -2.19
Solubility : 1.02 mg/ml ; 0.00642 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.23
Solubility : 0.0938 mg/ml ; 0.000592 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 34328-61-5 ]

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 [ 34328-61-5 ]

* 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 [ 34328-61-5 ]
  • Downstream synthetic route of [ 34328-61-5 ]

[ 34328-61-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 34328-61-5 ]
  • [ 192702-01-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 24, p. 6842 - 6846
[2] Chemical Biology and Drug Design, 2016, p. 97 - 109
  • 2
  • [ 34328-61-5 ]
  • [ 117482-84-5 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 9, p. 1025 - 1028
[2] Synthetic Communications, 2010, vol. 40, # 22, p. 3384 - 3389
  • 3
  • [ 141-82-2 ]
  • [ 34328-61-5 ]
  • [ 155814-22-5 ]
YieldReaction ConditionsOperation in experiment
96% for 4 h; Reflux General procedure: The suitable aldehyde (10 mmol), malonic acid (30 mmol, 3.12 g) and piperidine (0.5 mL) were dissolved in pyridine (20 mL) and the mixture was heated under reflux for 4 h. The solution was cooled to room temperature and poured in ice-cold aqueous HCl (100 mL,3 M). The white solid precipitate was filtered, washed with water (350 mL), aqueous NaHCO3 (20 mL, 5percent w/v), then again with water (250 mL) and dried in an oven (60 C). If required, the crude solid was recrystallysed from EtOH/H2O.
Reference: [1] Tetrahedron, 2016, vol. 72, # 46, p. 7256 - 7262
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 409 - 416
  • 4
  • [ 110-89-4 ]
  • [ 34328-61-5 ]
  • [ 155814-22-5 ]
Reference: [1] Patent: US3931168, 1976, A,
  • 5
  • [ 288-32-4 ]
  • [ 34328-61-5 ]
  • [ 870837-48-2 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 11-12, p. 1938 - 1942
[2] Patent: US2006/4013, 2006, A1, . Location in patent: Page/Page column 55
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