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[ CAS No. 1075-12-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1075-12-3
Chemical Structure| 1075-12-3
Chemical Structure| 1075-12-3
Structure of 1075-12-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1075-12-3 ]

CAS No. :1075-12-3 MDL No. :MFCD11226905
Formula : C9H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :MVVLUJLORMBHLN-UHFFFAOYSA-N
M.W : 147.15 Pubchem ID :20493452
Synonyms :

Calculated chemistry of [ 1075-12-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.7
TPSA : 12.89 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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 2.79
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 2.91
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.91
Solubility : 0.183 mg/ml ; 0.00124 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 0.808 mg/ml ; 0.00549 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0162 mg/ml ; 0.00011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.25

Safety of [ 1075-12-3 ]

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 [ 1075-12-3 ]

* 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 [ 1075-12-3 ]
  • Downstream synthetic route of [ 1075-12-3 ]

[ 1075-12-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 73261-94-6 ]
  • [ 1075-12-3 ]
Reference: [1] Patent: WO2017/62500, 2017, A2, . Location in patent: Paragraph 0054
  • 2
  • [ 630422-89-8 ]
  • [ 1075-12-3 ]
YieldReaction ConditionsOperation in experiment
20 g With palladium on activated charcoal; hydrogen; sodium hydroxide In methanol 1-Chloro-7-fluoroisoquinoline (60 g, 330 mmol) was dissolved in methanol to add Pd/C 6 g, NaOH (53 g, 1.3 mol) was reacted under hydrogen overnight, suction filtered, and the filtrate was dried. A column (PE) gave 20 g of product (7-fluoroisoquinoline).
Reference: [1] Patent: CN108314648, 2018, A, . Location in patent: Paragraph 0019; 0083-0084
  • 3
  • [ 456-48-4 ]
  • [ 1075-12-3 ]
Reference: [1] Patent: WO2017/62500, 2017, A2,
  • 4
  • [ 33184-16-6 ]
  • [ 1075-12-3 ]
Reference: [1] Patent: CN108314648, 2018, A,
  • 5
  • [ 1075-12-3 ]
  • [ 630422-89-8 ]
Reference: [1] Patent: WO2017/62500, 2017, A2,
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