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[ CAS No. 607-32-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 607-32-9
Chemical Structure| 607-32-9
Structure of 607-32-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 607-32-9 ]

CAS No. :607-32-9 MDL No. :MFCD00006905
Formula : C9H6N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PYGMPFQCCWBTJQ-UHFFFAOYSA-N
M.W : 174.16 Pubchem ID :69085
Synonyms :

Calculated chemistry of [ 607-32-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.56
TPSA : 58.71 ?2

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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.14
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : 1.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.4 mg/ml ; 0.0023 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.284 mg/ml ; 0.00163 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.146 mg/ml ; 0.000836 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 607-32-9 ]

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

Application In Synthesis of [ 607-32-9 ]

* 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.

  • Downstream synthetic route of [ 607-32-9 ]
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