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[ CAS No. 68790-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68790-38-5
Chemical Structure| 68790-38-5
Structure of 68790-38-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68790-38-5 ]

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Product Details of [ 68790-38-5 ]

CAS No. :68790-38-5 MDL No. :MFCD00151862
Formula : C12H15NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :BYGHHEDJDSLEKK-UHFFFAOYSA-N
M.W : 237.25 Pubchem ID :4087778
Synonyms :

Calculated chemistry of [ 68790-38-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.65
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 2.54
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 2.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.118 mg/ml ; 0.000499 mol/l
Class : Soluble
Log S (Ali) : -4.53
Solubility : 0.00696 mg/ml ; 0.0000293 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.443 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 68790-38-5 ]

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

Application In Synthesis of [ 68790-38-5 ]

* 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 [ 68790-38-5 ]

[ 68790-38-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 1869-24-5 ]
  • [ 68790-38-5 ]
  • tert-butyl(2-(((2-(trifluoromethyl)phenyl)sulfonyl)carbamoyl)phenyl)carbamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
19% General procedure: All solid chemicals used were dried in vacuum over P2O5 overnight.The acid derivative and CDI were dissolved in dry THF underN2 atmosphere and the mixture was allowed to stir at 66-68 C for2 h. The sulfonamide and DBU dissolved in THF were added to thereaction mixture and stirring was continued at room temperature(4 h-overnight).Method B1: The solvent was removed in vacuo, water was addedand pH was adjusted to 2 by addition of 1 M HCl aq. The aqueousphase was extracted with EtOAc (2 40 ml), dried with MgSO4, filteredand evaporated in vacuo. For most of the compounds, a silicagel column was first run, followed by purification on aluminumoxide.
  • 2
  • [ 68790-38-5 ]
  • [ 6294-52-6 ]
  • tert-butyl (2-((5,6-dimethoxybenzo[d]thiazol-2-yl)carbamoyl)phenyl)carbamate [ No CAS ]
  • 3
  • [ 13280-60-9 ]
  • [ 1260092-43-0 ]
  • [ 68790-38-5 ]
  • 5-[N-t-butyloxycarbonyl-N'-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)]amidino-3-oxapentanoic acid [ No CAS ]
  • [ 162558-25-0 ]
  • Nα-(9-fluorenylmethyloxycarbonyl)-Nγ-2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl-L-arginine [ No CAS ]
  • 2-[2-(N-benzyloxycarbonyl)aminoethoxy]ethoxyacetic acid [ No CAS ]
  • N2-(9-fluorenylmethyloxycarbonyl)-N3-(4-methyltrityl)-2,3-diaminopropanoic acid [ No CAS ]
  • C60H81N19O19 [ No CAS ]
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