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[ CAS No. 109-56-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 109-56-8
Chemical Structure| 109-56-8
Structure of 109-56-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 109-56-8 ]

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Product Details of [ 109-56-8 ]

CAS No. :109-56-8 MDL No. :MFCD00041755
Formula : C5H13NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :RILLZYSZSDGYGV-UHFFFAOYSA-N
M.W : 103.16 Pubchem ID :7994
Synonyms :

Calculated chemistry of [ 109-56-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.11
TPSA : 32.26 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : -0.02
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : 0.03
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.22
Solubility : 61.5 mg/ml ; 0.596 mol/l
Class : Very soluble
Log S (Ali) : -0.14
Solubility : 75.6 mg/ml ; 0.732 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.92
Solubility : 12.5 mg/ml ; 0.122 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 109-56-8 ]

Signal Word:Danger Class:9
Precautionary Statements:P264-P270-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P332+P313-P362+P364-P370+P378-P403+P235-P501 UN#:3082
Hazard Statements:H302-H315-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 109-56-8 ]

* 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 [ 109-56-8 ]

[ 109-56-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 109-56-8 ]
  • [ 32974-92-8 ]
  • [ 1219023-60-5 ]
YieldReaction ConditionsOperation in experiment
at 130℃; for 2h; Example 2522-(N-isopropyl-2-hydroxyethyl)aminoethyl-3-ethyl-2-pyrazylketone 8725 <strong>[32974-92-8]2-acetyl-3-ethylpyrazine</strong> (150 mg), isopropylethanol amine (103 mg), and paraformaldehyde (38 mg) were reacted at 130 C. for 2 hours.NMR (CDCl3) 1.30 (m, 6H), 2.73 (m, 2H), 3.14 (m, 2H), 3.9 (m, 2H), 4.25 (m, 2H), 8.4, 8.5TG 75.4 (3 vitriol) 42.9 (10 mumol) 17.7 (30 mumol)SOCE 0 (10 mumol) 0 (30 mumol) 0 (100 mumolIICR 0 (10 vitriol) 0 (30 mumol) 80 (100 mumol)
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