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[ CAS No. 6531-74-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6531-74-4
Chemical Structure| 6531-74-4
Chemical Structure| 6531-74-4
Structure of 6531-74-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6531-74-4 ]

CAS No. :6531-74-4 MDL No. :MFCD18803119
Formula : C7H8N4O Boiling Point : -
Linear Structure Formula :- InChI Key :HCMIDSSYADDADC-UHFFFAOYSA-N
M.W : 164.17 Pubchem ID :14045774
Synonyms :

Calculated chemistry of [ 6531-74-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 43.53
TPSA : 91.86 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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.37
Log Po/w (XLOGP3) : -0.02
Log Po/w (WLOGP) : -0.3
Log Po/w (MLOGP) : -0.63
Log Po/w (SILICOS-IT) : -0.29
Consensus Log Po/w : -0.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.02
Solubility : 15.8 mg/ml ; 0.0961 mol/l
Class : Very soluble
Log S (Ali) : -1.46
Solubility : 5.7 mg/ml ; 0.0347 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.75
Solubility : 2.92 mg/ml ; 0.0178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 6531-74-4 ]

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 [ 6531-74-4 ]

* 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 [ 6531-74-4 ]

[ 6531-74-4 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 1570-45-2 ]
  • [ 113-00-8 ]
  • [ 6531-74-4 ]
YieldReaction ConditionsOperation in experiment
With ethanol
  • 3
  • [ 1570-45-2 ]
  • [ 50-01-1 ]
  • [ 6531-74-4 ]
YieldReaction ConditionsOperation in experiment
91% With sodium ethanolate In ethanol for 12h; Heating;
YieldReaction ConditionsOperation in experiment
Isonicotinsaeure, Guanidin;
Pyridin-carbonsaeure-(4)-ethylester, Guanidin (in A.);
Aus Isomicotinsaeureethylester und Guanidin;
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