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[ CAS No. 21467-17-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21467-17-4
Chemical Structure| 21467-17-4
Structure of 21467-17-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21467-17-4 ]

CAS No. :21467-17-4 MDL No. :MFCD00155524
Formula : C16H21N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HJZNKZNHXJQTEU-JQWIXIFHSA-N
M.W : 351.35 Pubchem ID :14534789
Synonyms :

Calculated chemistry of [ 21467-17-4 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 86.83
TPSA : 147.82 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 0.02
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 0.3

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.42
Solubility : 13.5 mg/ml ; 0.0383 mol/l
Class : Very soluble
Log S (Ali) : -2.68
Solubility : 0.741 mg/ml ; 0.00211 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.609 mg/ml ; 0.00173 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.4

Safety of [ 21467-17-4 ]

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

Application In Synthesis of [ 21467-17-4 ]

* 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 [ 21467-17-4 ]
  • Downstream synthetic route of [ 21467-17-4 ]

[ 21467-17-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 21467-17-4 ]
  • [ 39537-23-0 ]
Reference: [1] Patent: US4474754, 1984, A,
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