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[ CAS No. 589-18-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 589-18-4
Chemical Structure| 589-18-4
Chemical Structure| 589-18-4
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Product Details of [ 589-18-4 ]

CAS No. :589-18-4 MDL No. :MFCD00004664
Formula : C8H10O Boiling Point : -
Linear Structure Formula :- InChI Key :KMTDMTZBNYGUNX-UHFFFAOYSA-N
M.W : 122.16 Pubchem ID :11505
Synonyms :

Calculated chemistry of [ 589-18-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.54
TPSA : 20.23 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) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 1.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.17 mg/ml ; 0.00955 mol/l
Class : Soluble
Log S (Ali) : -1.62
Solubility : 2.96 mg/ml ; 0.0242 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.57
Solubility : 0.331 mg/ml ; 0.00271 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 589-18-4 ]

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 [ 589-18-4 ]

* 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.

  • Upstream synthesis route of [ 589-18-4 ]
  • Downstream synthetic route of [ 589-18-4 ]

[ 589-18-4 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 132907-18-7 ]
  • [ 95-87-4 ]
  • [ 589-18-4 ]
  • [ 3395-88-8 ]
  • [ 6738-23-4 ]
  • [ 105-67-9 ]
  • [ 1706-11-2 ]
Reference: [1] Journal of Organic Chemistry, 1993, vol. 58, # 26, p. 7427 - 7433
  • 2
  • [ 589-18-4 ]
  • [ 6232-88-8 ]
Reference: [1] Synthesis, 1992, # 12, p. 1235 - 1236
  • 3
  • [ 589-18-4 ]
  • [ 446-65-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 25, p. 4715 - 4719
  • 4
  • [ 54874-32-7 ]
  • [ 589-18-4 ]
  • [ 89-58-7 ]
  • [ 2216-45-7 ]
  • [ 104-87-0 ]
Reference: [1] Journal of the American Chemical Society, 1981, vol. 103, # 8, p. 2057 - 2062
  • 5
  • [ 106-42-3 ]
  • [ 95-87-4 ]
  • [ 589-18-4 ]
  • [ 89-58-7 ]
  • [ 104-87-0 ]
Reference: [1] Journal of Physical Chemistry, 1981, vol. 85, # 19, p. 2740 - 2746
  • 6
  • [ 105-07-7 ]
  • [ 589-18-4 ]
  • [ 874-89-5 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 7, p. 6476 - 6485
  • 7
  • [ 105-07-7 ]
  • [ 228546-60-9 ]
  • [ 589-18-4 ]
  • [ 874-89-5 ]
  • [ 39895-56-2 ]
Reference: [1] Chemical Communications, 2005, # 1, p. 40 - 42
  • 8
  • [ 589-18-4 ]
  • [ 1829-21-6 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 18, p. 5202 - 5205
[2] Journal of Organic Chemistry, 1990, vol. 55, # 18, p. 5202 - 5205
  • 9
  • [ 589-18-4 ]
  • [ 699-04-7 ]
Reference: [1] Patent: WO2009/109998, 2009, A1,
[2] Patent: WO2009/109999, 2009, A1,
  • 10
  • [ 99-75-2 ]
  • [ 589-18-4 ]
  • [ 22717-57-3 ]
  • [ 4670-56-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 7, p. 1251 - 1259
  • 11
  • [ 105-07-7 ]
  • [ 228546-60-9 ]
  • [ 589-18-4 ]
  • [ 874-89-5 ]
  • [ 39895-56-2 ]
Reference: [1] Chemical Communications, 2005, # 1, p. 40 - 42
  • 12
  • [ 589-18-4 ]
  • [ 6638-79-5 ]
  • [ 122334-36-5 ]
YieldReaction ConditionsOperation in experiment
87% With tert.-butylhydroperoxide; copper(II) acetate monohydrate; calcium carbonate In acetonitrile at 80℃; for 24 h; General procedure: An oven-dried 15 mL glass vial with a magnetic stirrer bar was charged with Cu(OAc)2·H2O (12 mg, 6 molpercent), N,O-dimethylhydroxylamine hydrochloride (2; 117 mg, 1.2 mmol), the respective benzyl alcohol 1 (1 mmol), aq 70percent TBHP (0.17 mL, 1.2 mmol), CaCO3 (120 mg, 1.2 mmol) in MeCN (1 mL). The glass vial was flushed with N2 three times and the contents were stirred at r.t. for 1 h. Then the reaction mixture was stirred for 24 h at 80 °C. After completion of the reaction, the mixture was cooled to r.t. All volatiles were removed under vacuum. The product was extracted with EtOAc (20 mL) and the organic layer was washed with sat. aq NaHCO3 (20 mL), dried (Na2SO4), and the solvent removed under vacuum. The Weinreb amide product 3 was purified by column chromatography (silica gel, 100–200 mesh) using a gradient of petroleum ether (bp 60–80 °C) and EtOAc. All the amides were identified by GC-MS, 1H, and 13C NMR spectroscopic analysis.
Reference: [1] Synthesis (Germany), 2015, vol. 47, # 4, p. 526 - 532
  • 13
  • [ 589-18-4 ]
  • [ 201230-82-2 ]
  • [ 72985-23-0 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 7, p. 1900 - 1907
  • 14
  • [ 589-18-4 ]
  • [ 72985-23-0 ]
Reference: [1] Green Chemistry, 2017, vol. 19, # 11, p. 2501 - 2505
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