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[ CAS No. 1167055-67-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1167055-67-5
Chemical Structure| 1167055-67-5
Chemical Structure| 1167055-67-5
Structure of 1167055-67-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1167055-67-5 ]

CAS No. :1167055-67-5 MDL No. :MFCD11845641
Formula : C9H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :RHHMAAWHLLTKQV-UHFFFAOYSA-N
M.W : 192.17 Pubchem ID :53399528
Synonyms :

Calculated chemistry of [ 1167055-67-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.55
TPSA : 75.21 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.48
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.98

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.77 mg/ml ; 0.00919 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.16 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.42
Solubility : 0.739 mg/ml ; 0.00385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 1167055-67-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1167055-67-5 ]

* 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.

  • Downstream synthetic route of [ 1167055-67-5 ]
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