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[ CAS No. 66-99-9 ] {[proInfo.proName]}

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Chemical Structure| 66-99-9
Chemical Structure| 66-99-9
Structure of 66-99-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 66-99-9 ]

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Product Details of [ 66-99-9 ]

CAS No. :66-99-9 MDL No. :MFCD00004094
Formula : C11H8O Boiling Point : -
Linear Structure Formula :- InChI Key :PJKVFARRVXDXAD-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :6201
Synonyms :

Calculated chemistry of [ 66-99-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.34
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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.42
Log Po/w (WLOGP) : 2.65
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.16
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) : -2.88
Solubility : 0.204 mg/ml ; 0.00131 mol/l
Class : Soluble
Log S (Ali) : -2.42
Solubility : 0.593 mg/ml ; 0.00379 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.01
Solubility : 0.0154 mg/ml ; 0.0000984 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 66-99-9 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 66-99-9 ]

* 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 [ 66-99-9 ]

[ 66-99-9 ] Synthesis Path-Downstream   1~13

  • 1
  • [ 784-04-3 ]
  • [ 66-99-9 ]
  • 1-(anthracen-9-yl)-3-(naphthalen-2-yl)prop-2-en-1-one [ No CAS ]
  • 2
  • [ 22259-53-6 ]
  • [ 66-99-9 ]
  • Fmoc-Orn-OAll*TFA [ No CAS ]
  • 5-amino-2-[(naphthalen-2-ylmethyl)-amino]-pentanoic acid (1<i>H</i>-indol-3-ylmethyl)-amide [ No CAS ]
  • 3
  • [ 108-24-7 ]
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • Acetic acid (R)-1-naphthalen-2-yl-2-oxo-ethyl ester [ No CAS ]
  • Acetic acid (S)-1-naphthalen-2-yl-2-oxo-ethyl ester [ No CAS ]
  • 4
  • [ 108-24-7 ]
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • (1'R,2S)-tert-butyl 2-[1-acetoxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'S,2S)-tert-butyl 2-[1-acetoxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'R,2R)-tert-butyl 2-[1-acetoxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'S,2R)-tert-butyl 2-[1-acetoxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • 5
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • [ 49801-14-1 ]
  • [ 43210-74-8 ]
  • 6
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • (1'R,2R)-tert-butyl 2-[1-hydroxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'S,2R)-tert-butyl 2-[1-hydroxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'R,2S)-tert-butyl 2-[1-hydroxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • (1'S,2S)-tert-butyl 2-[1-hydroxy-1-(2-naphthyl)methyl]thiazolidine-3-carboxylate [ No CAS ]
  • 7
  • [ 66-99-9 ]
  • [ 13214-64-7 ]
  • (Z)-2-(4-methoxyphenyl)-4-(2-naphthylmethylene)-5(4H)-oxazolone [ No CAS ]
  • 8
  • [ 66-99-9 ]
  • [ 148312-55-4 ]
  • 2-(hydroxy-naphthalen-2-yl-methyl)-thiazolidine-3-carboxylic acid <i>tert</i>-butyl ester [ No CAS ]
  • 9
  • [ 6490-42-2 ]
  • [ 66-99-9 ]
  • C23H22N4O4 [ No CAS ]
  • 10
  • [ 70298-89-4 ]
  • [ 66-99-9 ]
  • (C10H7CHOH)C5H3N(NHCOC4H9) [ No CAS ]
  • 11
  • [ 532-02-5 ]
  • [ 66-99-9 ]
  • 12
  • [ 208837-83-6 ]
  • [ 66-99-9 ]
  • C21H24N2O2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 3h; Intermediate B (200mg, 1.01mml) was stirred in MeOH (10ml) at r.t. under N2 and 2- napthaldehyde (148mg, 0.96mmol) was added. The resultant solution was stirred for 3 h. After this time, NaBH4 (61 mg, 1.62mmol) was added, causing fizzing, and the solution stirred for 10 min. 1 M NaOH (20ml) was then added, forming an opaque white solution which was stirred for 20 min. H2O (50ml) was then added and the solution extracted with Et2O (2 x 100ml). The combined organic extracts were dried (MgSO4) and solvent removed in vacuo to give the title compound as a colourless oil (320mg, 100%). LCMS purity 98%, m/z 339 [M+H]+.
  • 13
  • [ 66-99-9 ]
  • [ 180683-64-1 ]
  • C22H28N2O2 [ No CAS ]
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