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[ CAS No. 10419-67-7 ] {[proInfo.proName]}

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Chemical Structure| 10419-67-7
Chemical Structure| 10419-67-7
Structure of 10419-67-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10419-67-7 ]

CAS No. :10419-67-7 MDL No. :MFCD02684297
Formula : C15H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ACDLFRQZDTZESK-CYBMUJFWSA-N
M.W : 255.27 Pubchem ID :6950994
Synonyms :

Calculated chemistry of [ 10419-67-7 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.07
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.5
TPSA : 66.4 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) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.49
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 2.07
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.19 mg/ml ; 0.000743 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0754 mg/ml ; 0.000295 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.34
Solubility : 0.0116 mg/ml ; 0.0000456 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.03

Safety of [ 10419-67-7 ]

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

Application In Synthesis of [ 10419-67-7 ]

* 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 [ 10419-67-7 ]
  • Downstream synthetic route of [ 10419-67-7 ]

[ 10419-67-7 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 188772-85-2 ]
  • [ 10419-67-7 ]
Reference: [1] Helvetica Chimica Acta, 2003, vol. 86, # 1, p. 91 - 105
[2] Synthesis, 1998, # 12, p. 1773 - 1777
  • 2
  • [ 2935-35-5 ]
  • [ 100-51-6 ]
  • [ 10419-67-7 ]
Reference: [1] Organometallics, 2014, vol. 33, # 16, p. 4269 - 4278
  • 3
  • [ 875-74-1 ]
  • [ 98-88-4 ]
  • [ 10419-67-7 ]
Reference: [1] Journal of Materials Chemistry, 2007, vol. 17, # 19, p. 1870 - 1875
[2] Journal of the American Chemical Society, 2004, vol. 126, # 13, p. 4343 - 4354
  • 4
  • [ 28687-81-2 ]
  • [ 10419-67-7 ]
  • [ 7352-07-0 ]
Reference: [1] Tetrahedron Letters, 1992, vol. 33, # 15, p. 1953 - 1956
[2] Tetrahedron Letters, 1992, vol. 33, # 15, p. 1953 - 1956
  • 5
  • [ 84983-97-1 ]
  • [ 10419-67-7 ]
Reference: [1] Synthesis, 1998, # 12, p. 1773 - 1777
  • 6
  • [ 1026938-67-9 ]
  • [ 10419-67-7 ]
Reference: [1] Synthesis, 1998, # 12, p. 1773 - 1777
  • 7
  • [ 188772-75-0 ]
  • [ 10419-67-7 ]
Reference: [1] Synthesis, 1998, # 12, p. 1773 - 1777
  • 8
  • [ 219802-45-6 ]
  • [ 10419-67-7 ]
Reference: [1] Synthesis, 1998, # 12, p. 1773 - 1777
  • 9
  • [ 2689-59-0 ]
  • [ 10419-67-7 ]
Reference: [1] Helvetica Chimica Acta, 2003, vol. 86, # 1, p. 91 - 105
  • 10
  • [ 1450-01-7 ]
  • [ 10419-67-7 ]
Reference: [1] Helvetica Chimica Acta, 2003, vol. 86, # 1, p. 91 - 105
  • 11
  • [ 188772-62-5 ]
  • [ 10419-67-7 ]
Reference: [1] Helvetica Chimica Acta, 2003, vol. 86, # 1, p. 91 - 105
  • 12
  • [ 29670-63-1 ]
  • [ 2935-35-5 ]
  • [ 10419-67-7 ]
  • [ 7352-07-0 ]
Reference: [1] Monatshefte fur Chemie, 2000, vol. 131, # 6, p. 667 - 672
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