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[ CAS No. 42042-71-7 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 42042-71-7
Chemical Structure| 42042-71-7
Structure of 42042-71-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 42042-71-7 ]

CAS No. :42042-71-7 MDL No. :MFCD14708173
Formula : C7H17NO Boiling Point : -
Linear Structure Formula :- InChI Key :IPLWOCGPIGUXOR-UHFFFAOYSA-N
M.W : 131.22 Pubchem ID :12950986
Synonyms :

Calculated chemistry of [ 42042-71-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.73
TPSA : 32.26 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) : -6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.76
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 1.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.72
Solubility : 25.0 mg/ml ; 0.19 mol/l
Class : Very soluble
Log S (Ali) : -0.88
Solubility : 17.2 mg/ml ; 0.131 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.26 mg/ml ; 0.0173 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 42042-71-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3259
Hazard Statements:H227-H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 42042-71-7 ]

* 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 [ 42042-71-7 ]
  • Downstream synthetic route of [ 42042-71-7 ]

[ 42042-71-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 13325-10-5 ]
  • [ 67-64-1 ]
  • [ 42042-71-7 ]
YieldReaction ConditionsOperation in experiment
100% With palladium 10% on activated carbon; hydrogen In ethanol 200 gm of 4-amino-1-butanol (II) was dissolved in a mixed solvent of 400 ml of acetone and 1000 ml of ethanol and, after adding 20 gm of 10percent Pd/C, hydrogenation was carried out under the pressure of 10 kg for 4-5 hours. The reaction solution was filtered to remove the catalyst and the filtrate obtained was concentrated to obtain desired compound in quantitative yield, as a colorless oily substance
Reference: [1] Journal of Medicinal Chemistry, 2015, vol. 58, # 18, p. 7128 - 7137
[2] Patent: WO2017/60827, 2017, A1, . Location in patent: Page/Page column 11
[3] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 21, p. 6692 - 6704
[4] Patent: EP1400518, 2004, A1, . Location in patent: Page 21
  • 2
  • [ 42042-66-0 ]
  • [ 42042-71-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 32, p. 6504 - 6511
  • 3
  • [ 6622-04-4 ]
  • [ 42042-71-7 ]
Reference: [1] Journal of Organic Chemistry, 1961, vol. 26, p. 1744 - 1747
  • 4
  • [ 928-51-8 ]
  • [ 75-31-0 ]
  • [ 42042-71-7 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1961, vol. 31, p. 2133 - 2139[2] Zhurnal Obshchei Khimii, 1961, vol. 31, p. 2289 - 2297
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