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[ CAS No. 75092-26-1 ] {[proInfo.proName]}

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Chemical Structure| 75092-26-1
Chemical Structure| 75092-26-1
Structure of 75092-26-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 75092-26-1 ]

CAS No. :75092-26-1 MDL No. :MFCD01459851
Formula : C6H7IN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OTYGSOJERQNQFY-UHFFFAOYSA-N
M.W : 266.04 Pubchem ID :673644
Synonyms :

Calculated chemistry of [ 75092-26-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.49
TPSA : 44.12 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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 1.07
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 1.16
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 1.14 mg/ml ; 0.00429 mol/l
Class : Soluble
Log S (Ali) : -1.59
Solubility : 6.87 mg/ml ; 0.0258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.82
Solubility : 3.98 mg/ml ; 0.015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.95

Safety of [ 75092-26-1 ]

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 [ 75092-26-1 ]

* 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 [ 75092-26-1 ]
  • Downstream synthetic route of [ 75092-26-1 ]

[ 75092-26-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 17827-60-0 ]
  • [ 75092-26-1 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1980, vol. 29, # 5, p. 778 - 784[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1980, # 5, p. 1071 - 1077
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