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[ CAS No. 611-70-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 611-70-1
Chemical Structure| 611-70-1
Structure of 611-70-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 611-70-1 ]

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Product Citations

Product Details of [ 611-70-1 ]

CAS No. :611-70-1 MDL No. :MFCD00008917
Formula : C10H12O Boiling Point : -
Linear Structure Formula :C6H5C(O)CH(CH3)2 InChI Key :BSMGLVDZZMBWQB-UHFFFAOYSA-N
M.W : 148.20 Pubchem ID :69144
Synonyms :

Calculated chemistry of [ 611-70-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.25
TPSA : 17.07 ?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) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.73
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 2.4
Log Po/w (SILICOS-IT) : 2.68
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.263 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.268 mg/ml ; 0.00181 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.105 mg/ml ; 0.000711 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 611-70-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 611-70-1 ]

* 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 [ 611-70-1 ]

[ 611-70-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6414-69-3 ]
  • [ 611-70-1 ]
  • [ 33026-27-6 ]
  • 2
  • [ 37688-96-3 ]
  • [ 611-70-1 ]
  • 2,2,17,17-tetramethyl-octadecanedioic acid diamide [ No CAS ]
  • 3
  • [ 67-56-1 ]
  • [ 611-70-1 ]
  • [ 149-73-5 ]
  • [ 57625-74-8 ]
  • 5
  • [ 611-70-1 ]
  • [ 149-73-5 ]
  • [ 57625-74-8 ]
  • 6
  • [ 611-70-1 ]
  • [ 13808-62-3 ]
YieldReaction ConditionsOperation in experiment
85% With sodium hydroxide; sodium iodide; In water; Example 2 Preparation of 3-Phenyl-4-Methylpyrazole (Compound of the Formula I where R1 is Phenyl, R2 is Methyl, R3 is H) 74.8 g (0.505 mol) of isopropyl phenyl ketone are added dropwise over the course of 2 hours to a suspension of 490 g (3.0 mol) of 60% strength sulfuric acid, 31.25 g (0.5 mol) of 80% strength hydrazine hydrate and 0.5 g (3.33 mmol) of sodium iodide at 125 C. After stirring at 125 C. for one hour, the temperature is brought to 140 C. by distilling out 155 ml of water. After cooling, the mixture is adjusted to pH 7.5 with 640 g (4.0 mol) of sodium hydroxide solution. The residue after filtration and drying was recrystallized from ethanol. 69.2 g of pale brown crystals are obtained with a melting point of 115 C. and a purity of 97% (HPLC), which corresponds to a yield of 85% of theory. Identification takes place through the physicochemical data.
  • 7
  • [ 80041-89-0 ]
  • [ 98-88-4 ]
  • [ 611-70-1 ]
  • 8
  • [ 16732-66-4 ]
  • [ 611-70-1 ]
  • [ 1176887-38-9 ]
  • 9
  • [ 71-33-0 ]
  • [ 611-70-1 ]
  • 6-(1,1-dimethyl-2-oxo-2-phenyl-ethyl)-[1,3,5]triazinan-2,4-dione [ No CAS ]
  • 10
  • [ 59919-11-8 ]
  • [ 1267217-46-8 ]
  • [ 1300106-05-1 ]
  • [ 611-70-1 ]
YieldReaction ConditionsOperation in experiment
48% With hydridotetakis(triphenylphosphine)rhodium(I); 1,2-bis-(diphenylphosphino)ethane; In chlorobenzene; for 6h;Inert atmosphere; Reflux; General procedure: In a two-necked flask equipped with a reflux condenser were placed RhH(PPh3)4 (4 mol%, 11.5 mg), 1,2-bis(diphenylphosphino)ethane (8 mol%, 8.0 mg), 1,3-benzothiazole 5 (0.25 mmol, 27.3 mL), and (alpha-phenylthio)isobutyrophenone 6 (0.25 mmol, 64.0 mg) in chlorobenzene (0.25 mL) under an argon atmosphere, and the solution was heated at reflux for 3 h. The mixture was purified by flash column chromatography on silica gel giving 7 (55.8 mg, 92%) and isobutyrophenone 8 (34.3 mg, 93%) with the recovery of 5 (3.5 mg, 10%) and 6 (0.8 mg, 1%).
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