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[ CAS No. 64037-16-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 64037-16-7
Chemical Structure| 64037-16-7
Structure of 64037-16-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 64037-16-7 ]

CAS No. :64037-16-7 MDL No. :MFCD01664146
Formula : C7H5N3O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QHVCONQZXJPGQZ-UHFFFAOYSA-N
M.W : 179.13 Pubchem ID :46389
Synonyms :

Calculated chemistry of [ 64037-16-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.24
TPSA : 97.87 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : -0.24
Log Po/w (SILICOS-IT) : -1.01
Consensus Log Po/w : 0.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.646 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (Ali) : -3.33
Solubility : 0.084 mg/ml ; 0.000469 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.08 mg/ml ; 0.0116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 64037-16-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 64037-16-7 ]

* 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 [ 64037-16-7 ]

[ 64037-16-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 97-51-8 ]
  • [ 39835-28-4 ]
  • [ 64037-16-7 ]
Reference： [1] Gazzetta Chimica Italiana, 1959, vol. 89, p. 1009,1013
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