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[ CAS No. 6625-74-7 ] {[proInfo.proName]}

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Chemical Structure| 6625-74-7
Chemical Structure| 6625-74-7
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Product Details of [ 6625-74-7 ]

CAS No. :6625-74-7 MDL No. :MFCD00043691
Formula : C11H15NO Boiling Point : -
Linear Structure Formula :- InChI Key :LWJNWXYSLBGWDU-UHFFFAOYSA-N
M.W : 177.24 Pubchem ID :81103
Synonyms :

Calculated chemistry of [ 6625-74-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.92
TPSA : 29.1 Ų

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) : -5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.22
Log Po/w (XLOGP3) : 1.99
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 0.817 mg/ml ; 0.00461 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 1.05 mg/ml ; 0.00592 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.6
Solubility : 0.044 mg/ml ; 0.000248 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6625-74-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6625-74-7 ]

* 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 [ 6625-74-7 ]
  • Downstream synthetic route of [ 6625-74-7 ]

[ 6625-74-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6625-74-7 ]
  • [ 754-10-9 ]
  • [ 62-53-3 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 87, p. 46840 - 46843
  • 2
  • [ 6625-74-7 ]
  • [ 65854-91-3 ]
  • [ 62662-74-2 ]
YieldReaction ConditionsOperation in experiment
82.2% With 1,3-bis(1-adamantyl)imidazolium tetrafluoroborate; N-chloro-succinimide; camphor-10-sulfonic acid In 1,4-dioxane at 25℃; for 24 h; General procedure: A mixture of Acetylaniline (0.2 mmol), NCS (0.26 mmol), D-CSA (0.1 mmol) and 1,3-di(1-adamantl)imidazolium tetrafluoroborate (0.01 mmol) in dioxane (1 mL) wasstirred at room temperature (25 oC) under air atmosphere for 24h. The reactionmonitored by GC-MS. When the acetylaniline was consumed completely, the reactionmixture was quenched with saturated aq. NaHCO3 (4 mL). The resulting mixture wasextracted with EtOAc (4 mL x 3). The organic layer was washed with pure water (4ml x 3). The combined organic layer was dried over anhydrous Na2SO4, filtered andthe solvent was removed under reduced pressure to provide the crude product. Thepurification was performed by flash column chromatography on silica gel.
Reference: [1] Synlett, 2015, vol. 26, # 20, p. 2831 - 2834
  • 3
  • [ 887144-94-7 ]
  • [ 6625-74-7 ]
  • [ 1939-19-1 ]
  • [ 25617-34-9 ]
  • [ 125686-52-4 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 40, p. 4552 - 4554
  • 4
  • [ 887144-94-7 ]
  • [ 6625-74-7 ]
  • [ 25617-34-9 ]
  • [ 125686-52-4 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 40, p. 4552 - 4554
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