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[ CAS No. 4663-94-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4663-94-9
Chemical Structure| 4663-94-9
Chemical Structure| 4663-94-9
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Quality Control of [ 4663-94-9 ]

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Product Details of [ 4663-94-9 ]

CAS No. :4663-94-9 MDL No. :MFCD00191488
Formula : C7H7N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CJVCXRMYJNMDTP-UHFFFAOYSA-N
M.W : 165.15 Pubchem ID :578921
Synonyms :

Calculated chemistry of [ 4663-94-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.43
TPSA : 99.07 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) : -7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.04
Log Po/w (XLOGP3) : -0.67
Log Po/w (WLOGP) : -0.72
Log Po/w (MLOGP) : -1.17
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : -0.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.68
Solubility : 34.5 mg/ml ; 0.209 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 19.1 mg/ml ; 0.116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.2
Solubility : 10.5 mg/ml ; 0.0637 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 4663-94-9 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4663-94-9 ]

* 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.

  • Upstream synthesis route of [ 4663-94-9 ]
  • Downstream synthetic route of [ 4663-94-9 ]

[ 4663-94-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 4663-94-9 ]
  • [ 1462-86-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1996, vol. 39, # 15, p. 3019 - 3029
  • 2
  • [ 4663-94-9 ]
  • [ 4664-00-0 ]
Reference: [1] Journal of the Chemical Society, 1937, p. 911,917
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