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[ CAS No. 124-19-6 ] {[proInfo.proName]}

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Chemical Structure| 124-19-6
Chemical Structure| 124-19-6
Structure of 124-19-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 124-19-6 ]

CAS No. :124-19-6 MDL No. :MFCD00007030
Formula : C9H18O Boiling Point : -
Linear Structure Formula :- InChI Key :GYHFUZHODSMOHU-UHFFFAOYSA-N
M.W : 142.24 Pubchem ID :31289
Synonyms :

Calculated chemistry of [ 124-19-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.58
TPSA : 17.07 Ų

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) : -4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 2.88
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.691 mg/ml ; 0.00486 mol/l
Class : Soluble
Log S (Ali) : -3.29
Solubility : 0.0725 mg/ml ; 0.00051 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.135 mg/ml ; 0.000946 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 124-19-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P273-P280-P302+P352-P332+P313-P362+P364 UN#:N/A
Hazard Statements:H315-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 124-19-6 ]

* 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 [ 124-19-6 ]
  • Downstream synthetic route of [ 124-19-6 ]

[ 124-19-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 773837-37-9 ]
  • [ 124-19-6 ]
  • [ 17702-88-4 ]
YieldReaction ConditionsOperation in experiment
0.487 g
Stage #1: With ammonium chloride In 1,2-dimethoxyethane; water at 50℃; for 20 h; Autoclave
Stage #2: at 40℃; for 6 h;
General procedure: Following the typical procedure described above, Rh(acac)(CO)2 (2.6 mg, 0.01 mmol), xantphos (28.9 mg, 0.05 mmol) were placed in the autoclave. Then a solution of olefin (5 mmol) in DME (8 mL) was added via cannula, the autoclave was pressurized with 20 bar of CO/H2 equimolar mixture and the reaction was conducted for 18 h, upon stirring, at 80°C. After this period, the reactor was cooled to room temperature, an aqueous solution (2 mL) of NH4Cl (5.5 mmol) and NaCN (5.5 mmol) was added via inlet cannula and the reaction was kept at 50°C for 20 h. After work-up and purification, the resulting α-aminonitrile (4.1 mmol) was suspended in a concentrated HCl solution and stirred for 6 h at 40°C. The product was dissolved in methanol. After adjustment of the pH to the isoelectric point, using NH4OH (aq), the solvent was evaporated and the amino acid was obtained.
Reference: [1] Tetrahedron, 2017, vol. 73, # 17, p. 2389 - 2395
  • 2
  • [ 124-19-6 ]
  • [ 17702-88-4 ]
Reference: [1] Tetrahedron, 2017, vol. 73, # 17, p. 2389 - 2395
  • 3
  • [ 124-19-6 ]
  • [ 74-90-8 ]
  • [ 17702-88-4 ]
Reference: [1] Nippon Nogei Kagaku Kaishi, 1935, vol. 11, p. 712[2] Chem.Abstr., 1935, p. 7279
  • 4
  • [ 124-19-6 ]
  • [ 693-58-3 ]
Reference: [1] Journal of the American Chemical Society, 1927, vol. 49, p. 529
  • 5
  • [ 111-84-2 ]
  • [ 124-19-6 ]
  • [ 628-99-9 ]
  • [ 3937-56-2 ]
  • [ 112-05-0 ]
  • [ 143-08-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2011, vol. 9, # 19, p. 6727 - 6733
  • 6
  • [ 111-66-0 ]
  • [ 201230-82-2 ]
  • [ 124-19-6 ]
  • [ 5435-64-3 ]
Reference: [1] Dalton Transactions, 2009, # 1, p. 202 - 209
  • 7
  • [ 124-19-6 ]
  • [ 64-17-5 ]
  • [ 123-29-5 ]
YieldReaction ConditionsOperation in experiment
78% at 90℃; for 0.5 h; Microwave irradiation General procedure: A 10 mL reaction vessel was charged in air with Pd(PPh3)4 (6 mg, 1 mol percent), aldehyde (0.5 mmol), K2CO3 (207 mg, 1.5 mmol), benzyl chloride (70 μL, 0.6 mmol) and EtOH (1 mL). The vessel was sealed and submitted to microwave irradiation for 30 min at 90 °C, using an initial power of 30 W. (Microwave reactions were carried out with a CEM Discover 300 W monomode microwave instrument. The closed vessels used were special glass tubes with self-sealing septa that controlled pressure with appropriate sensors on the top (outside the vial). The temperature was monitored through a non-contact infrared sensor centrally located beneath the cavity floor.) The mixture was then allowed to cool to room temperature, filtered over a pad of Celite.(R). and rinsed with EtOH (5 mL). The filtrate was concentrated in vacuo and the product was purified by flash chromatography on silica gel (CH2Cl2/hexane).
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 41, p. 5319 - 5322
[2] Synthetic Communications, 2011, vol. 41, # 8, p. 1247 - 1250
[3] Chemistry Letters, 2004, vol. 33, # 7, p. 834 - 835
  • 8
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] Green Chemistry, 2010, vol. 12, # 10, p. 1726 - 1733
  • 9
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 111-11-5 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
Reference: [1] Physical Chemistry Chemical Physics, 2014, vol. 16, # 26, p. 13220 - 13228
  • 10
  • [ 112-62-9 ]
  • [ 124-19-6 ]
  • [ 112-05-0 ]
  • [ 1931-63-1 ]
  • [ 2104-19-0 ]
  • [ 1115-01-1 ]
  • [ 7297-29-2 ]
  • [ 7108-21-6 ]
  • [ 2566-91-8 ]
Reference: [1] RSC Advances, 2013, vol. 3, # 1, p. 172 - 180
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