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[ CAS No. 60815-18-1 ] {[proInfo.proName]}

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Chemical Structure| 60815-18-1
Chemical Structure| 60815-18-1
Structure of 60815-18-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 60815-18-1 ]

CAS No. :60815-18-1 MDL No. :MFCD08276363
Formula : C12H19O4P Boiling Point : -
Linear Structure Formula :- InChI Key :IGGMUQNGGBRXFB-UHFFFAOYSA-N
M.W : 258.25 Pubchem ID :10611200
Synonyms :

Calculated chemistry of [ 60815-18-1 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.96
TPSA : 54.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 3.31
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.32 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.959 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.02
Solubility : 0.0249 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.23

Safety of [ 60815-18-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 60815-18-1 ]

* 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.

  • Upstream synthesis route of [ 60815-18-1 ]
  • Downstream synthetic route of [ 60815-18-1 ]

[ 60815-18-1 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 60815-18-1 ]
  • [ 37116-80-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7444 - 7447
  • 2
  • [ 60815-18-1 ]
  • [ 167145-13-3 ]
Reference: [1] Patent: CN104496769, 2016, B,
  • 3
  • [ 874-98-6 ]
  • [ 122-52-1 ]
  • [ 60815-18-1 ]
YieldReaction ConditionsOperation in experiment
95.9% at 90℃; Inert atmosphere Step 1: diethyl 3-methoxybenzylphosphonate[00246j A mixture of triethyl phosphite (1.45 g, 8.70 mmol) and 1-(bromomethyl)-3-methoxybenzene (1.507.50 mmol) was stirred under N2 at 90 °C overnight. The mixture was cooled to room temperature to give yellow oil (1.84 g, 95.9 percent). The reaction mixture was used directly for the next step without further operation. The compound was characterized by the following spectroscopic data:MS(ESI, pos.ion)m/z: 259.2 (M+1); exact mass of C12H1904P: 258.10.
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 22, p. 7724 - 7730
[2] Patent: WO2015/90232, 2015, A1, . Location in patent: Paragraph 00246
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 24, p. 7444 - 7447
[4] Journal of the American Chemical Society, 1976, vol. 98, # 18, p. 5574 - 5581
[5] Journal of Medicinal Chemistry, 2005, vol. 48, # 4, p. 1292 - 1295
[6] Journal of Medicinal Chemistry, 2007, vol. 50, # 24, p. 6116 - 6125
[7] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012, vol. 86, p. 640 - 644
[8] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 24, p. 5871 - 5876
[9] Patent: CN104496769, 2016, B, . Location in patent: Paragraph 0017-0018
  • 4
  • [ 6971-51-3 ]
  • [ 122-52-1 ]
  • [ 60815-18-1 ]
YieldReaction ConditionsOperation in experiment
84% at 120℃; for 24 h; Inert atmosphere To a 20 mL tubular reactor was added 3-methoxybenzyl alcohol (69.0 mg, 0.50 mmol), triethyl phosphite(166.0 mg, 1.0 mmol, 2.0 equiv.) And tetrabutylammonium iodide (3.7 mg, 0.01 mmol, 2 molpercent), evacuated nitrogenAnd then heated to 120 ° C for 24 h under solvent-free conditions. After the TLC monitoring reaction was complete, the product was separated by column chromatographyPure, isolated yield 84percent.
Reference: [1] Patent: CN106543221, 2017, A, . Location in patent: Paragraph 0046; 0047; 0048; 0049
[2] Green Chemistry, 2018, vol. 20, # 15, p. 3408 - 3413
  • 5
  • [ 824-98-6 ]
  • [ 122-52-1 ]
  • [ 60815-18-1 ]
Reference: [1] Phosphorus, Sulfur and Silicon and the Related Elements, 1990, vol. 54, # 1/4, p. 171 - 179
[2] Organic and Biomolecular Chemistry, 2012, vol. 10, # 30, p. 5965 - 5970
  • 6
  • [ 78-40-0 ]
  • [ 874-98-6 ]
  • [ 60815-18-1 ]
Reference: [1] Chinese Chemical Letters, 2010, vol. 21, # 3, p. 287 - 289
  • 7
  • [ 67-56-1 ]
  • [ 134891-99-9 ]
  • [ 60815-18-1 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 1996, vol. 7, p. 1455 - 1460
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