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[ CAS No. 15846-15-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 15846-15-8
Chemical Structure| 15846-15-8
Chemical Structure| 15846-15-8
Structure of 15846-15-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15846-15-8 ]

CAS No. :15846-15-8 MDL No. :MFCD00194013
Formula : C6H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :SYIABKXOJVXKDU-UHFFFAOYSA-N
M.W : 155.15 Pubchem ID :2817979
Synonyms :

Calculated chemistry of [ 15846-15-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.42
TPSA : 70.26 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.14
Consensus Log Po/w : 0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.16
Solubility : 10.8 mg/ml ; 0.0699 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 10.7 mg/ml ; 0.0689 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.53
Solubility : 4.54 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 15846-15-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 15846-15-8 ]

* 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 [ 15846-15-8 ]
  • Downstream synthetic route of [ 15846-15-8 ]

[ 15846-15-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15846-14-7 ]
  • [ 15846-15-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1986, vol. 51, # 1, p. 215 - 233
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