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[ CAS No. 84378-44-9 ] {[proInfo.proName]}

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Chemical Structure| 84378-44-9
Chemical Structure| 84378-44-9
Structure of 84378-44-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 84378-44-9 ]

CAS No. :84378-44-9 MDL No. :MFCD08061420
Formula : C13H10FN3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SFVXVWJBSJCRJO-UHFFFAOYSA-N
M.W : 275.24 Pubchem ID :134757
Synonyms :
Ro 15-3890

Calculated chemistry of [ 84378-44-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.15
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.34
TPSA : 75.43 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) : -7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 1.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.08
Solubility : 2.27 mg/ml ; 0.00826 mol/l
Class : Soluble
Log S (Ali) : -1.46
Solubility : 9.61 mg/ml ; 0.0349 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.74
Solubility : 0.497 mg/ml ; 0.00181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 84378-44-9 ]

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 [ 84378-44-9 ]

* 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 [ 84378-44-9 ]
  • Downstream synthetic route of [ 84378-44-9 ]

[ 84378-44-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 78755-81-4 ]
  • [ 84378-44-9 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium hydroxide In tetrahydrofuran; water at 20℃;
Stage #2: With hydrogenchloride In water
Flumazenil (0.5 g, 1.7 mmol) was suspended in THF (50 mL). Sodium hydroxide (10 mL of a 2M solution in water) was added and the suspended solid dissolved. The mixture was stirred at room temperature until judged complete by thin layer chromatography (TLC). The solvent was removed in vacuo and the residue dissolved in water, treated with 2M hydrochloric acid to precipitate the acid. The solid was filtered off and dried in vacuo to give a colourless solid (0.45 g, 100percent). 1H NMR (CD3OD): dH 3.24 (3H. s, CH3), 4.62 (1H, br d, J = 15.4 Hz, CHaHb), 5.19 (1H, br d, J = 15.4 Hz, CHaHb), 7.62 (1H, ddd, JHF = 12.5 Hz, JHH = 7.7 and 3.1 Hz, CFCHCH), 7.79 (1H, dd, JHF = 8.9 Hz, JHH = 3.1 Hz, CCHCF), 7.87 (1H, dd, JHF = 9.1 Hz, JHH = 4.5 Hz, CHCHCF), and 9.63 (1H, s, NCHN).
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 3, p. 821 - 826
[2] Journal of Labelled Compounds and Radiopharmaceuticals, 1999, vol. 42, # SUPPL. 1, p. S517-S519
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