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[ CAS No. 20845-34-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20845-34-5
Chemical Structure| 20845-34-5
Structure of 20845-34-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 20845-34-5 ]

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Product Details of [ 20845-34-5 ]

CAS No. :20845-34-5 MDL No. :MFCD00006494
Formula : C7H15NO Boiling Point : -
Linear Structure Formula :(CH2)4CHN(CH3)CH2OH InChI Key :HXXJMMLIEYAFOZ-UHFFFAOYSA-N
M.W : 129.20 Pubchem ID :89394
Synonyms :

Calculated chemistry of [ 20845-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.62
TPSA : 23.47 ?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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 0.08
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.88
Solubility : 16.9 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 36.2 mg/ml ; 0.28 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 20845-34-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20845-34-5 ]

* 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 [ 20845-34-5 ]

[ 20845-34-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 116570-78-6 ]
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  • 2
  • [ 34285-36-4 ]
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  • 3
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  • [ 30293-86-8 ]
  • [ 147146-14-3 ]
  • 4
  • [ 20845-34-5 ]
  • [ 124-63-0 ]
  • [ 907160-87-6 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; at 0 - 23℃; for 1.67h; To a solution of 1 -methyl-2-piperidine-methanol (Aldrich, 0.27 mL, 2.1 mmol) in 10 mL tetrahydrofuran (THF) at 0 0C was added triethylamine (0.87 mL, 6.22 mmol) followed EPO <DP n="34"/>by methanesulfonyl chloride (0.24 mL, 3.1 mmol). The mixture was stirred at 0 0C for 10 min then the ice-bath was removed and the reaction mixture was stirred at 23 0C for an additional 1.5 h. The reaction mixture was filtered though Celite with THF and concentrated under reduced pressure. This crude material was used directly in the next reaction.
  • 5
  • [ 20845-34-5 ]
  • [ 77042-85-4 ]
  • [ 77042-72-9 ]
  • 6
  • [ 20845-34-5 ]
  • [ 109-92-2 ]
  • [ 129126-29-0 ]
  • 7
  • [ 98303-20-9 ]
  • [ 20845-34-5 ]
YieldReaction ConditionsOperation in experiment
With LiAlH4; In tetrahydrofuran; EXAMPLE 10 1-Methyl-2-piperidinemethanol The title compound of Example 9 (23.2 g, 101 mmol) in dry THF (100 mL) was added dropwise to a 1.0M solution of LiAlH4 in THF (405 mL, 405 mmol, 4eq) and the reaction mixture was refluxed overnight and the product was isolated as described in Example 6 to give the product (13.1 g, quantative) as a colorless oil. The fumarate salt crystallized from 2-propanol: mp 118°-120° C.; 1 H-NMR (CDCl3) dd;3.85 (dd, J=gem=11 Hz, J=3.9 Hz, 1H), 3,39 (dd, J=gem=11 Hz, J=2.2 Hz, 1H), 2.89 (m, 1H), 2.30 (s, 3H), 2.15 (m, 1H), 1.97 (m, 1H), 1.76 (m, 1H), 1.42-1.68 (complex m, 4H), 1.28 (m, 1H); CIMS (MH+ calcd for C7 H15 NO): 130. Found (MH+): 130; Anal. (C11 H19 NO5): C,H,N.
  • 8
  • [ 20845-34-5 ]
  • [ 79-44-7 ]
  • Dimethyl-carbamic acid 1-methyl-piperidin-2-ylmethyl ester [ No CAS ]
  • 9
  • [ 1690-74-0 ]
  • [ 20845-34-5 ]
  • 10
  • [ 7730-87-2 ]
  • [ 20845-34-5 ]
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