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[ CAS No. 67342-99-8 ] {[proInfo.proName]}

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Chemical Structure| 67342-99-8
Chemical Structure| 67342-99-8
Structure of 67342-99-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 67342-99-8 ]

CAS No. :67342-99-8 MDL No. :MFCD20127688
Formula : C14H26O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GUIDAPPCHUNALD-UHFFFAOYSA-N
M.W : 242.35 Pubchem ID :3017756
Synonyms :

Calculated chemistry of [ 67342-99-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 12
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.9
TPSA : 43.37 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) : -4.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 4.41
Log Po/w (WLOGP) : 3.65
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.33
Solubility : 0.114 mg/ml ; 0.000469 mol/l
Class : Soluble
Log S (Ali) : -5.04
Solubility : 0.00222 mg/ml ; 0.00000916 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0109 mg/ml ; 0.000045 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.48

Safety of [ 67342-99-8 ]

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 [ 67342-99-8 ]

* 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 [ 67342-99-8 ]

[ 67342-99-8 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 463-51-4 ]
  • [ 67342-99-8 ]
  • [ 13195-93-2 ]
  • 3
  • [ 67342-99-8 ]
  • 5-nonyl-1,2-dihydro-pyrazol-3-one [ No CAS ]
  • 4
  • [ 67342-99-8 ]
  • [ 61058-75-1 ]
YieldReaction ConditionsOperation in experiment
72% With water; sodium hydroxide; In ethanol; at 20℃; for 12h; Compound 12-1 (647 mg, 2.67 mmol, 1 eq.) was dissolved in EtOH/H20 (10/10 mE), then added NaOH (139 mg, 3.47 mmol, 1.3 eq.). The reaction was stirred at 20 C. for 12 h. The reaction mixture was washed twice with ethyl acetate (10 mE). The aqueous layer was adjusted to acidic (pH 3-5) with iN HC1. A white solid was precipitated, filtered and dried in vacuo to obtain compound 13-1 (white solid, 410 mg, 72%). ?H NMR (300 MHz, DMSO) oe 12.53 (s, 1H), 3.43 (s, 2H), 2.39 (t, J=7.2 Hz, 2H), 1.23 (m, 14H), 0.85 (t, J=6.3 Hz, 3H).
  • 5
  • [ 67342-99-8 ]
  • [ 100-63-0 ]
  • 5-nonyl-2-phenyl-1,2-dihydro-pyrazol-3-one [ No CAS ]
  • 7
  • [ 15776-03-1 ]
  • [ 67342-99-8 ]
  • 8
  • [ 290-87-9 ]
  • [ 67342-99-8 ]
  • [ 74631-99-5 ]
  • 9
  • [ 13200-60-7 ]
  • [ 67342-99-8 ]
  • [Methyl-(3-oxo-dodecanoyl)-amino]-acetic acid ethyl ester [ No CAS ]
  • 10
  • [ 56428-90-1 ]
  • [ 67342-99-8 ]
  • 2-[Methyl-(3-oxo-dodecanoyl)-amino]-propionic acid ethyl ester [ No CAS ]
  • 12
  • [ 67342-99-8 ]
  • [ 6436-90-4 ]
  • [Benzyl-(3-oxo-dodecanoyl)-amino]-acetic acid ethyl ester [ No CAS ]
  • 13
  • [ 67342-99-8 ]
  • [ 64892-53-1 ]
  • 2-[Benzyl-(3-oxo-dodecanoyl)-amino]-propionic acid ethyl ester [ No CAS ]
  • 14
  • [ 67342-99-8 ]
  • [ 112-12-9 ]
  • 15
  • [ 67342-99-8 ]
  • [ 13283-92-6 ]
  • 16
  • [ 13195-93-2 ]
  • [ 67342-99-8 ]
  • 17
  • 2-Methyl-3-nonyl-5-oxo-2,5-dihydro-isoxazole-4-carboxylic acid ethyl ester [ No CAS ]
  • [ 67342-99-8 ]
  • 18
  • (Z)-3-Methylamino-dodec-2-enoic acid ethyl ester [ No CAS ]
  • [ 67342-99-8 ]
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