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[ CAS No. 3343-29-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3343-29-1
Chemical Structure| 3343-29-1
Structure of 3343-29-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3343-29-1 ]

CAS No. :3343-29-1 MDL No. :MFCD00190993
Formula : C13H12N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :JMKLVQRQCLMCIN-VIFPVBQESA-N
M.W : 276.24 Pubchem ID :259136
Synonyms :

Calculated chemistry of [ 3343-29-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.23
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.63
TPSA : 117.77 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) : -8.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.73
Log Po/w (XLOGP3) : -0.27
Log Po/w (WLOGP) : -0.38
Log Po/w (MLOGP) : 0.07
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 0.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.27
Solubility : 14.7 mg/ml ; 0.0531 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 4.98 mg/ml ; 0.018 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 3.62 mg/ml ; 0.0131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.27

Safety of [ 3343-29-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3343-29-1 ]

* 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 [ 3343-29-1 ]
  • Downstream synthetic route of [ 3343-29-1 ]

[ 3343-29-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3343-29-1 ]
  • [ 50-35-1 ]
Reference: [1] Organic Process Research and Development, 1999, vol. 3, # 2, p. 139 - 140
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