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[ CAS No. 67004-64-2 ] {[proInfo.proName]}

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Chemical Structure| 67004-64-2
Chemical Structure| 67004-64-2
Structure of 67004-64-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 67004-64-2 ]

CAS No. :67004-64-2 MDL No. :MFCD00003174
Formula : C7H15NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :FYVMBPXFPFAECB-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :93363
Synonyms :

Calculated chemistry of [ 67004-64-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.82
Solubility : 19.7 mg/ml ; 0.152 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.68
Solubility : 27.1 mg/ml ; 0.21 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 67004-64-2 ]

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

Application In Synthesis of [ 67004-64-2 ]

* 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.

  • Downstream synthetic route of [ 67004-64-2 ]

[ 67004-64-2 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 67004-64-2 ]
  • [ 1093254-29-5 ]
  • [ 24985-85-1 ]
  • [ 1093255-61-8 ]
YieldReaction ConditionsOperation in experiment
2% In a 24-well Bohdan block, ethyl 5-hydroxy-1 /-/-indole-2-carboxylate (0.100 g, 0.487 mmol), 2-(1-methyl-2-pyrrolidinyl)ethanol (0.157 g, 1.22 mmol) and PS- triphenylphosphine (406 mg, 1.22 mmol) were dissolved in THF (1 ml_). Di-terf-butyl azodicarboxylate (1.22 M in THF, 1 ml.) was added and the block shaken overnight. The reactor block was drained into a second Bohdan block and rinsed with THF. 1 N LiOH (1 ml.) was added and the reactor block shaken for 6 hours at RT. 1 N HCI (1 ml.) was added and the block was drained into a 24-well plate, rinsed with THF and the solvent evaporated. The residue was dissolved in DMF and filtered to remove salts. To the DMF solution was added 3-[3-(aminomethyl)-6-chloro-2- fluorophenyl]oxy}-5-chlorobenzonitrile (50 mg, 0.161 mmol) followed by HATU (61.1 mg, 0.161 mmol) and DIPEA (30 mul_, 0.222 mmol) and the reaction mixture stirred overnight. The resulting solution was diluted to 2 ml. with MeOH. Purification was accomplished by Reverse-Phase HPLC (water/acetonitrile with 0.1% TFA) to afford the title compound (0.007 g, 2%) as a glass. 1H NMR (400 MHz, CDCI3)/ delta ppm 9.50 (br. s., 1 H), 7.22 - 7.39 (m, 4 H), 7.13 - 7.18 (m, 1 H), 7.05 - 7.12 (m, 1 H), 6.95 - 7.03 (m, 2 H), 6.84 - 6.91 (m, 2 H), 4.66 - 4.75 (m, 2 H), 4.07 - 4.17 (m, 1 H), 3.91 - 4.00 (m, 1 H), 3.27 - 3.41 (m, 1 H), 2.76 - 2.91 (m, 4 H), 2.39 - 2.51 (m, 1 H), 2.24 - 2.36 (m, 1 H), 2.16 (br. s., 2 H), 1.91 - 2.08 (m, 3 H). LCMS m/z 581.1 (M+1 ).
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