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[ CAS No. 2622-14-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2622-14-2
Chemical Structure| 2622-14-2
Structure of 2622-14-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2622-14-2 ]

CAS No. :2622-14-2 MDL No. :MFCD00003853
Formula : C18H33P Boiling Point : -
Linear Structure Formula :P(CH2CH2CH2CH2CH2CH)3 InChI Key :WLPUWLXVBWGYMZ-UHFFFAOYSA-N
M.W : 280.43 Pubchem ID :75806
Synonyms :

Calculated chemistry of [ 2622-14-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.27
TPSA : 13.59 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.08
Log Po/w (XLOGP3) : 5.37
Log Po/w (WLOGP) : 6.47
Log Po/w (MLOGP) : 5.61
Log Po/w (SILICOS-IT) : 5.8
Consensus Log Po/w : 5.47

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.76
Solubility : 0.00483 mg/ml ; 0.0000172 mol/l
Class : Moderately soluble
Log S (Ali) : -5.41
Solubility : 0.00109 mg/ml ; 0.0000039 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0142 mg/ml ; 0.0000505 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.25

Safety of [ 2622-14-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2622-14-2 ]

* 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 [ 2622-14-2 ]
  • Downstream synthetic route of [ 2622-14-2 ]

[ 2622-14-2 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 247903-17-9 ]
  • [ 2622-14-2 ]
  • [ 53553-14-3 ]
  • [ 246513-42-8 ]
YieldReaction ConditionsOperation in experiment
52% With triethylamine In acetonitrile d)
5-Carbomethoxy-1,2-dihydro-9H-carbazol-4(3H)-one
A suspension of 3-(3-carbomethoxy-2-chloroanilino)cyclohex-2-en-1-one (10.22 g, 36.67 mM), palladium acetate (0.82 g, 3.66 mM), tricyclohexylphosphine (4.10 g, 14.62 mM), and triethylamine (30.0 mL, 21.78 g, 215.2 mM) in 100 mL acetonitrile was heated at 130° C. in a sealed vessel for 14 days.
The mixture was diluted with ethyl acetate, washed twice with 1 N HCl, twice with H2O, once with saturated brine, dried over anhydrous magnesium sulfate, filtered, and concentrated to afford 9.9 g of a light brown gum.
Purification by HPLC on silica gel (elution with gradient methylene chloride/ethyl acetate) afforded 4.68 g (52percent) of the 5-carbomethoxy-1,2-dihydro-9H-carbazol-4(3H)-one as a yellow solid. 1H NMR (CDCl3) δ 9.15 (br s, 1H), 7.4 (dd, 1H, J=1 and 8 Hz), 7.35 (dd, 1H, J=1 and 8 Hz), 7.25 (t, 1H, J=8 Hz), 4.05 (s, 3H), 2.95 (t, 2H, J=6 Hz), 2.55 (t, 2H, J=6 Hz), and 2.2 (m, 2H). IR (CHCl3, cm-1) 3400, 3200 (br), 3000, 2950, 1721, 1646, 1466, 1439, 1427, 1299, 1284, 1165, and 1135. MS (ES) m/e 242, 244.
Elemental Analyses for C14H13NO3: Calculated: C, 69.12; H, 5.39; N, 5.76. Found: C, 68.82; H, 5.67; N, 5.60.
Reference: [1] Patent: US6177440, 2001, B1,
  • 2
  • [ 998-40-3 ]
  • [ 113978-91-9 ]
  • [ 2622-14-2 ]
Reference: [1] Chemistry - A European Journal, 2007, vol. 13, # 13, p. 3796 - 3803
  • 3
  • [ 2622-14-2 ]
  • [ 246047-72-3 ]
Reference: [1] Journal of the American Chemical Society, 2003, vol. 125, # 9, p. 2546 - 2558
  • 4
  • [ 2622-14-2 ]
  • [ 246047-72-3 ]
Reference: [1] Patent: WO2018/38928, 2018, A1, . Location in patent: Paragraph 000150; 000151
  • 5
  • [ 2622-14-2 ]
  • [ 246047-72-3 ]
Reference: [1] Organometallics, 2001, vol. 20, # 25, p. 5314 - 5318
  • 6
  • [ 2622-14-2 ]
  • [ 246047-72-3 ]
Reference: [1] Organometallics, 2010, vol. 29, # 1, p. 250 - 256
  • 7
  • [ 2622-14-2 ]
  • [ 246047-72-3 ]
Reference: [1] Organometallics, 2010, vol. 29, # 1, p. 250 - 256
  • 8
  • [ 56678-60-5 ]
  • [ 2622-14-2 ]
  • [ 64536-78-3 ]
Reference: [1] Chemistry - A European Journal, 2016, vol. 22, # 14, p. 4738 - 4742
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