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[ CAS No. 3291-03-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3291-03-0
Chemical Structure| 3291-03-0
Structure of 3291-03-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3291-03-0 ]

CAS No. :3291-03-0 MDL No. :MFCD00014758
Formula : C10H14N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 226.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3291-03-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.81
TPSA : 82.81 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) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.32
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 7.49 mg/ml ; 0.0331 mol/l
Class : Very soluble
Log S (Ali) : -1.77
Solubility : 3.86 mg/ml ; 0.0171 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.43
Solubility : 0.841 mg/ml ; 0.00372 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 3291-03-0 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3291-03-0 ]

* 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 [ 3291-03-0 ]
  • Downstream synthetic route of [ 3291-03-0 ]

[ 3291-03-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3291-03-0 ]
  • [ 6443-69-2 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 5, p. 657 - 660
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