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[ CAS No. 7314-65-0 ] {[proInfo.proName]}

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Chemical Structure| 7314-65-0
Chemical Structure| 7314-65-0
Structure of 7314-65-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 7314-65-0 ]

CAS No. :7314-65-0 MDL No. :MFCD11111148
Formula : C6H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XTRAWORUGOJWSH-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :535905
Synonyms :

Calculated chemistry of [ 7314-65-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.49
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : 0.06
Log Po/w (SILICOS-IT) : 1.32
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.61
Solubility : 3.05 mg/ml ; 0.0245 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 7.3 mg/ml ; 0.0588 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.12
Solubility : 0.935 mg/ml ; 0.00753 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 7314-65-0 ]

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 [ 7314-65-0 ]

* 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 [ 7314-65-0 ]
  • Downstream synthetic route of [ 7314-65-0 ]

[ 7314-65-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4994-86-9 ]
  • [ 7314-65-0 ]
Reference: [1] Patent: US4956366, 1990, A,
  • 2
  • [ 186581-53-3 ]
  • [ 19875-04-8 ]
  • [ 17758-38-2 ]
  • [ 7314-65-0 ]
Reference: [1] Chemische Berichte, 1957, vol. 90, p. 738,745
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