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[ CAS No. 1060804-48-9 ] {[proInfo.proName]}

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Chemical Structure| 1060804-48-9
Chemical Structure| 1060804-48-9
Structure of 1060804-48-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1060804-48-9 ]

CAS No. :1060804-48-9 MDL No. :MFCD13189119
Formula : C6H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMCXPBAARDWGRD-UHFFFAOYSA-N
M.W : 123.11 Pubchem ID :46911837
Synonyms :

Calculated chemistry of [ 1060804-48-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.65
TPSA : 50.19 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) : -7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.56
Log Po/w (XLOGP3) : -0.04
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : 1.04
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.01
Solubility : 12.2 mg/ml ; 0.0988 mol/l
Class : Very soluble
Log S (Ali) : -0.56
Solubility : 33.6 mg/ml ; 0.273 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 5.46 mg/ml ; 0.0444 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 1060804-48-9 ]

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

Application In Synthesis of [ 1060804-48-9 ]

* 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.

  • Downstream synthetic route of [ 1060804-48-9 ]

[ 1060804-48-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 2766551-13-5 ]
  • [ 1060804-48-9 ]
  • [ 2766548-61-0 ]
YieldReaction ConditionsOperation in experiment
48% 164 Example 164 Example 164 Synthesis of N-(2-((4-(2-(((1,3-Dimethyl-1H-indazol-5-yl)methyl)((5-hydroxypyridin-3-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide 64 mg intermediate IIL4 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 36 mg of the title compound (48% yield) according to the General Procedure VV.
  • 2
  • [ 1060804-48-9 ]
  • [ 2766551-21-5 ]
  • [ 2766548-90-5 ]
YieldReaction ConditionsOperation in experiment
44% 195 Example 195 Example 195 Synthesis of N-(2-((4-(2-(((5-Hydroxypyridin-3-yl)methyl)((1-methyl-1H-indazol-5-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-6-methyl-4-oxo-4H-chromene-2-carboxamide 64 mg intermediate IIL13 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 33 mg of the title compound (44% yield) according to the General Procedure VV.
  • 3
  • [ 1060804-48-9 ]
  • [ 2766549-78-2 ]
  • [ 2766548-30-3 ]
YieldReaction ConditionsOperation in experiment
49% 133 Example 133 Example 133 Synthesis of N-(2-((4-(2-(((5-Hydroxypyridin-3-yl)methyl)((1-methyl-1H-indazol-5-yl)methyl)amino)ethyl)phenyl)carbamoyl)-4,5-dimethoxyphenyl)-4-oxo-4H-chromene-2-carboxamide 63 mg intermediate IIL1 and 25 mg 5-hydroxynicotinaldehyde were used to synthesize 36 mg of the title compound (49% yield) according to the General Procedure VV. 1H NMR (400 MHz, DMSO-d6) 2.65 (t, J=7.2 Hz, 2H), 2.81 (t, J=7.2 Hz, 2H), 3.64 (s, 2H), 3.70 (s, 2H), 3.87 (s, 3H), 3.90 (s, 3H), 3.98 (s, 3H), 6.94 (s, 1H), 7.13-7.17 (m, 3H), 7.33 (dd, J=8.6, 1.5 Hz, 1H), 7.51-7.59 (m, 5H), 7.63 (d, J=8.4 Hz, 2H), 7.82 (t, J=7.8 Hz, 1H), 7.96 (d, J=0.8 Hz, 1H), 8.01 (s, 2H), 8.06 (dd, J=8.0, 1.6 Hz, 1H), 8.34 (s, 1H), 9.84 (brs, 1H), 10.36 (s, 1H), 12.97 (s, 1H); m/z (ESI+), [M+H]+=739.32.
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