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[ CAS No. 75092-30-7 ] {[proInfo.proName]}

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Chemical Structure| 75092-30-7
Chemical Structure| 75092-30-7
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Product Details of [ 75092-30-7 ]

CAS No. :75092-30-7 MDL No. :MFCD00461121
Formula : C5H5IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SZRMOKQNOJYMNK-UHFFFAOYSA-N
M.W : 252.01 Pubchem ID :673687
Synonyms :

Calculated chemistry of [ 75092-30-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 55.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.73
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.69 mg/ml ; 0.00672 mol/l
Class : Soluble
Log S (Ali) : -1.48
Solubility : 8.41 mg/ml ; 0.0334 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 18.9 mg/ml ; 0.0748 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.75

Safety of [ 75092-30-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 75092-30-7 ]

* 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 [ 75092-30-7 ]
  • Downstream synthetic route of [ 75092-30-7 ]

[ 75092-30-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1354705-42-2 ]
  • [ 75092-30-7 ]
YieldReaction ConditionsOperation in experiment
47.5%
Stage #1: With lithium hydroxide monohydrate In tetrahydrofuran; methanol; water at 25℃; for 2 h;
Stage #2: With hydrogenchloride In tetrahydrofuran; methanol; water
To a stirred solution of XII-3 (700 mg, 2.5 mmol) in 15 mL of MeOH/H2O/THF (v/v/v=1/1/1) was added lithium hydroxide monohydrate (1.05 mg, 25 mmol). After the addition, the solution was stirred at 25° C. for 2 h. The mixture was concentrated in vacuo and adjusted pH to 4 with HCl (1N). The aqueous phase was extracted with EtOAc. The combined organic layer was washed with brine, dried over Na2SO4, and concentrated to afford crude XII-4 (623.0 mg, crude yield 98percent), which was used to next step directly.
Reference: [1] Patent: US2014/200215, 2014, A1, . Location in patent: Paragraph 1002; 1006
  • 2
  • [ 16034-46-1 ]
  • [ 75092-30-7 ]
Reference: [1] Russian Chemical Bulletin, 2014, vol. 63, # 2, p. 360 - 367[2] Izv. Akad. Nauk, Ser. Khim., 2014, # 2, p. 360 - 367
[3] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 778 - 784[4] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1071 - 1077
[5] Russian Chemical Bulletin, 2013, vol. 62, # 4, p. 1044 - 1051[6] Izv. Akad. Nauk, Ser. Khim., 2013, vol. 62, # 4, p. 1043 - 1050,8
  • 3
  • [ 6647-96-7 ]
  • [ 75092-30-7 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
  • 4
  • [ 75092-30-7 ]
  • [ 92534-69-5 ]
Reference: [1] Russian Chemical Bulletin, 1996, vol. 45, # 11, p. 2581 - 2584
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