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[ CAS No. 122-97-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 122-97-4
Chemical Structure| 122-97-4
Structure of 122-97-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 122-97-4 ]

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Product Details of [ 122-97-4 ]

CAS No. :122-97-4 MDL No. :MFCD00002950
Formula : C9H12O Boiling Point : -
Linear Structure Formula :- InChI Key :VAJVDSVGBWFCLW-UHFFFAOYSA-N
M.W : 136.19 Pubchem ID :31234
Synonyms :
Chemical Name :3-Phenyl-1-Propanol

Calculated chemistry of [ 122-97-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.18
TPSA : 20.23 ?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) : -5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 2.35
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.11
Solubility : 1.05 mg/ml ; 0.00768 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.61 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.0
Solubility : 0.135 mg/ml ; 0.000989 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 122-97-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122-97-4 ]

* 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 [ 122-97-4 ]

[ 122-97-4 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 122-97-4 ]
  • [ 13827-62-8 ]
  • Naphthalene-2,6-disulfonic acid bis-(3-phenyl-propyl) ester [ No CAS ]
  • 2
  • [ 122-97-4 ]
  • [ 254-04-6 ]
  • [ 254-03-5 ]
  • [ 493-08-3 ]
  • [ 491-37-2 ]
  • [ 19090-04-1 ]
  • [ 100-52-7 ]
  • 3
  • [ 122-97-4 ]
  • [ 254-03-5 ]
  • [ 493-08-3 ]
  • [ 491-37-2 ]
  • [ 19090-04-1 ]
  • 4
  • [ 104-54-1 ]
  • [ 122-97-4 ]
  • [ 122-72-5 ]
  • 5
  • [ 2046-33-5 ]
  • [ 104-53-0 ]
  • [ 122-97-4 ]
  • [ 122-72-5 ]
  • 6
  • [ 122-97-4 ]
  • [ 108-24-7 ]
  • [ 75-56-9 ]
  • acetic acid 1-methyl-2-(3-phenyl-propoxy)-ethyl ester [ No CAS ]
  • [ 122-72-5 ]
  • 7
  • [ 122-97-4 ]
  • [ 108-24-7 ]
  • [ 75-56-9 ]
  • acetic acid 1-methyl-2-(3-phenyl-propoxy)-ethyl ester [ No CAS ]
  • acetic acid 2-(3-phenyl-propoxy)-propyl ester [ No CAS ]
  • [ 122-72-5 ]
  • 8
  • [ 122-97-4 ]
  • [ 122-72-5 ]
YieldReaction ConditionsOperation in experiment
a. 3-Phenyl Propyl Acetate Using the procedure outlined in Example 16, 3-phenyl propanol was converted to 3-phenyl propyl acetate.
(a) 3-Phenyl Propyl Acetate Using the procedure outlined in Example 16, 3-phenylpropanol was converted to 3-phenyl propyl acetate.
  • 9
  • [ 15518-10-2 ]
  • [ 122-97-4 ]
  • 3-benzyl-5-methylpyridine [ No CAS ]
  • 10
  • [ 456-24-6 ]
  • [ 122-97-4 ]
  • [ 75926-60-2 ]
YieldReaction ConditionsOperation in experiment
440 mg (1) Sodium hydride (99 mg, 4.14 mmol) was added to a solution of 3-phenyl-1-propanol (564 muL, 4.14 mmol) in N,N-dimethylformamide (15 mL) while cooling in ice, and the mixture was stirred for 30 min while cooling in ice. A solution of <strong>[456-24-6]2-fluoro-5-nitropyridine</strong> (500 mg, 3.45 mmol) in N,N-dimethylformamide (5 mL) was added thereto. The mixture was warmed to room temperature and stirred for 19 hr. Subsequently, sodium hydride (99 mg, 4.14 mmol) was added thereto and the mixture was stirred at room temperature for 2 hr. Thereafter, the mixture was heated to 85°C, stirred for 1.5 hr, and further stirred at room temperature for 2 hr. Water was added to the reaction mixture while cooling in ice, and the mixture was extracted with ethyl acetate. The organic layer was washed with 1 mol/L hydrochloric acid and dried over anhydrous magnesium sulfate. The desiccant was filtered off, followed by concentration under reduced pressure. The resulting residue was purified by silica gel column chromatography (hexane:ethyl acetate = 19:1) to afford 5-nitro-2-(3-phenylpropoxy)pyridine as a brown solid (440 mg).
  • 11
  • [ 122-97-4 ]
  • [ 78415-72-2 ]
  • C21H19N3O [ No CAS ]
  • 12
  • [ 122-97-4 ]
  • [ 28697-11-2 ]
  • 1-benzyl 2-(3-phenylpropyl) (S)-piperidine-1,2-dicarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
38% With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane;Sealed tube; Inert atmosphere; To a 50 mL roundbottom flask containing a stir bar was added 1- ((benzyloxy)carbonyl) (L')-r peri di ne-2-carboy 1 i c acid (0.523 g, 1.98 mmol), followed by DCM (20 mL). To the reaction vessel was added (in the order listed) EDCI (0.45 g, 2.5 mmol), TEA (0.696 mL, 0.505 g, 5.0 mmol), and DMAP (0.060 g, 0.50 mmol). The reaction vessel was sealed and flushed with nitrogen. Stirring commenced and 3 -phenyl- 1 -propanol was added via syringe (0.258 mL, 0.258 g, 1.9 mmol). The reaction was allowed to proceed overnight. The following day, the reaction was transferred to a separatory funnel in which it was washed with water (10 mL), dilute HC1 (10 mL 0.5 M HC1), saturated aqueous sodium bicarbonate (20 mL) and brine. The crude product was dried over sodium sulfate and concentrated to dryness in vacuo. The crude product was purified by silica gel (0439) chromatography (1 :4 ethyl acetate: hexanes, R/= 0.30) to yield the pure product as a clear oil (0.276 g, 38 %). NMR (500 MHz) (CDCb) (amide rotamers) d: 7.35 - 7.13 (10H, m), 5.16 - 5.13 (2H, m), 4.97 - 4.85 (1H, m), 4.15 - 4.05 (3H, m), 3.10 - 2.94 (1H, m), 2.68 - 2.61 (2H, m), 2.27 - 2.19 (1H, m), 1.98 - 1.89 (2H, m), 1.71 - 1.62 (3H, m), 1.47 - 1.41 (1H, m), 1.29 - 1.21 (1H, m). 13C NMR (125 MHz) (CDCb) (amide rotamers) d: 171.6, 156.5, 155.4, 141.0, 136.6, 128.4, 128.4, 127.9, 127.8, 126.0, 67.3, 67.2, 64.3, 54.6, 54.4, 41.9, 41.8, 32.0, 26.8, 26.7, 24.7, 24.5, 20.7, 20.6. HRMS calc?d for [M+H] = 382.2018, observed = 382.2044. IR (NaCl, DCM): 3028, 2943, 2860, 1737, 1710, 1454, 1417, 1336, 1255, 1255, 1203, 1163, 1090, 1044.
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