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[ CAS No. 328968-36-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 328968-36-1
Chemical Structure| 328968-36-1
Structure of 328968-36-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 328968-36-1 ]

CAS No. :328968-36-1 MDL No. :MFCD01784780
Formula : C24H19N3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :HEKJYZZSCQBJGB-UNOMPAQXSA-N
M.W : 445.42 Pubchem ID :1285941
Synonyms :

Calculated chemistry of [ 328968-36-1 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.12
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 131.32
TPSA : 128.93 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 4.24
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 3.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.32
Solubility : 0.00211 mg/ml ; 0.00000474 mol/l
Class : Moderately soluble
Log S (Ali) : -6.66
Solubility : 0.0000978 mg/ml ; 0.000000219 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.000123 mg/ml ; 0.000000276 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.06

Safety of [ 328968-36-1 ]

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 [ 328968-36-1 ]

* 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.

  • Downstream synthetic route of [ 328968-36-1 ]

[ 328968-36-1 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 328968-36-1 ]
  • [ 1093127-79-7 ]
YieldReaction ConditionsOperation in experiment
80% With methanol; sodium tetrahydroborate; at 20.0℃; General Procedure for Synthesis of 7. To a solution of 6g (2.24 mmol) in methanol (20 ml), sodium borohydride (2.24 mmol) was added portion-wise, effervescence was evolved and the color of the solution changed from dark red to light yellow. The resulting solution was stirred at room temperature for 30 minutes, solvent was removed and pH of the solution was made 7.0 on adding dilute HCl drop-wise. The resulting mixture was extracted with EtOAc (2×50 ml) and concentrated to give an orange solid in 80.0% yield, mp 160-163 C. 1H NMR (400 MHz, DMSO-d6) delta: 2.02 (3H, s, CH3), 2.27 and 2.28 (6H, 2s, 2×CH3), 3.56 (2H, s, CH2), 6.05 (1H, br s, ArH), 6.61 (1H, br s, ArH), 7.50 (1H, s, ArH), 7.61 (1H, s, ArH), 7.85 (2H, d, J=8.4 Hz, ArH), 8.04 (2H, d, J=8.4 Hz, ArH), 12.80 (1H, br s, COOH); HRMS: Calculated [M] for C24H21N3O6, 447.1430; observed [M+H] 448.1507, observed [M+H]+ from ESI-MS: 448.3.
  • 3
  • [ 328968-36-1 ]
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  • 4
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  • 5
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  • 6
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