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[ CAS No. 13482-23-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13482-23-0
Chemical Structure| 13482-23-0
Structure of 13482-23-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13482-23-0 ]

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Product Details of [ 13482-23-0 ]

CAS No. :13482-23-0 MDL No. :MFCD01110115
Formula : C7H12O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XADCKKKOYZJNAR-UHFFFAOYSA-N
M.W : 128.17 Pubchem ID :535028
Synonyms :

Calculated chemistry of [ 13482-23-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.93
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.31
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 22.1 mg/ml ; 0.172 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 48.1 mg/ml ; 0.376 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 6.53 mg/ml ; 0.0509 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 13482-23-0 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H227-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13482-23-0 ]

* 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 [ 13482-23-0 ]

[ 13482-23-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 13482-23-0 ]
  • [ 1197040-29-1 ]
  • [ 13612-34-5 ]
  • C24H30N2O3 [ No CAS ]
  • 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxy-N-phenylcyclohexanecarboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
A round bottom flask, equipped with a magnetic stirrer bar, was charged with 4- methoxycyclohexanone (234.2 mg, 1.8 mmol), ammonium carbonate (140.4 mg, 1.4 mmol) and 2,2,2-trifluoroethanol (4.0 mL). This was stirred at room temperature for 10 mm, thencooled to 0 °C before <strong>[13612-34-5]2-<strong>[13612-34-5](2,5-dimethylphenyl)acetic acid</strong></strong> (200.0 mg, 1.2 mmol) was added. This was stirred an additional 5 mm, and isocyanobenzene (188.4 iL, 1.2 mmol) was added dropwise. The mixture was allowed to warm up to room temperature and stirred for 2 days. A precipitate had formed which was dissolved in dichloromethane. The mixture was evaporated under vacuum and the crude residue was taken up in dichloromethane andpurified by flash column chromatography (DCM/EtOAc) to afford 1-[[2-(2,5- dimethylphenyl)acetyl]amino]-4-methoxy-N-phenyl-cyclohexanecarboxamide (384.2 mg) as a 1.5:1 mixture of diastereoisomers.Major diastereoisomer: 1H NMR (400 MHz, CHLOROFORM-d) oe 9.79 (br. s, 1H), 7.53-7.60 (m, 2H), 7.32 (t, J = 7.5 Hz, 2H), 7.05-7.17 (m, 3H), 7.02 (s, 1H), 5.40 (s, 1H), 3.64 (s, 2H),3.30-3.33 (m, 1H), 3.28 (s, 3H), 2.33 (s, 3H), 2.28 (s, 3H), 2.08-2.15 (m, 2H), 1.89-2.02 (m,2H), 1.73-1.81 (m, 2H), 1.26-1.39 (m, 2H). 13C NMR (CHLOROFORM-d) oe: 13C NMR(CHLOROFORM-d) d: 173.1, 171.3, 138.5, 136.5, 133.7, 132.6, 131.0, 130.9, 129.0, 128.9(2xC), 123.9, 120.0 (2xC), 73.8, 61.1, 55.6, 42.4, 30.1 (2xC), 25.2 (2xC), 20.8, 19.0. LCMS, R0.99 mi (M-H) = 393.Minor diastereoisomer: 1H NMR (400 MHz, CHLOROFORM-d) oe 9.87 (br. s, 1H), 7.54 (dd, J =8.5 Hz, 1.0 Hz, 2H), 7.31-7.36 (m, 2H), 7.06-7.17 (m, 3H), 7.04 (s, 1H), 5.35 (s, 1H), 3.66 (s,2H), 3.35 (s, 3H), 3.13-3.25 (m, 1H), 2.33 (s, 3H), 2.29 (s, 3H), 2.22-2.28 (m, 2H), 1.86-1.98(m, 4H), 1.11-1.26 (m, 2H). 13C NMR (CHLOROFORM-d) oe: 13C NMR (CHLOROFORM-d) d:173.2, 171.4, 138.4, 136.6, 133.7, 132.3, 131.1, 130.9, 129.1, 128.9 (2xC), 124.0, 120.0(2xC), 76.9, 60.9, 55.8, 42.4, 29.8 (2xC), 26.6 (2xC), 20.8, 19.1. LCMS, R 0.97 mi (M-H) =393.
  • 2
  • [ 13482-23-0 ]
  • [ 13612-34-5 ]
  • cis-3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-ol [ No CAS ]
  • 2-(2,5-dimethylphenyl)-1-hydroxy-8-methoxy-4-azaspiro[4.5]dec-1-en-3-one [ No CAS ]
  • 3
  • [ 13482-23-0 ]
  • [ 14447-15-5 ]
  • 2amino-6-methoxyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester [ No CAS ]
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