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[ CAS No. 146552-71-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 146552-71-8
Chemical Structure| 146552-71-8
Structure of 146552-71-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 146552-71-8 ]

CAS No. :146552-71-8 MDL No. :MFCD08726031
Formula : C8H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JQXZBJAAOLPTKP-LURJTMIESA-N
M.W : 174.24 Pubchem ID :15030821
Synonyms :

Calculated chemistry of [ 146552-71-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.79
TPSA : 64.35 ?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) : -7.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 0.42
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : -0.03
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.85
Solubility : 24.3 mg/ml ; 0.14 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 7.99 mg/ml ; 0.0459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 8.55 mg/ml ; 0.0491 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.46

Safety of [ 146552-71-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 146552-71-8 ]

* 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.

  • Upstream synthesis route of [ 146552-71-8 ]

[ 146552-71-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 15967-72-3 ]
  • [ 121103-15-9 ]
  • [ 146552-71-8 ]
YieldReaction ConditionsOperation in experiment
36%
Stage #1: With triethylamine In ethanolHeating / reflux
Stage #2: With hydrogenchloride In water
Stage #3: With sodium hydroxide In water		 A) (S)-2-Amino-propyl)-carbamic acid tert-butyl ester: To a solution of trietylamine (0.95 mL, 6.8 mmol) in 15 mL ethanol was added (s)-(-)- diaminopropane (252 mg, 74.1 mmol). The reaction mixture was stirred under reflux over night. Solvent was evaporated. Water was added and the pH was adjusted to pH 3 by addition of 2 M hydrochloric acid followed by extraction with dichloromethane. The aqueous phase was made alkaline by addition of 2 M sodium hydroxide and extracted with Q dichloromethane. The organic phase was dried over magnesium sulfate and dried in vacuo over night to give the sub-title compound (211 mg, 36 percent yield) and the by-product ((S)-2- amino-l-methyl-ethyl)-carbamic acid tert-butyl ester in a 3 : 1 mixture according to NMR.1H NMR (400 MHz; chloroform-d as solvent and internal reference) δ(ppm) 1.09 (d, 3H, / 5 = 6.5 Hz), 1.45 (s, 9H), 2.91 (m, IH), 3.04 (m, IH), 3.16 (m, IH)
36%
Stage #1: With triethylamine In ethanolHeating / reflux
Stage #2: With hydrogenchloride In water		 A) ((S)-2-Amino-propyl)-carbamic acid tert-butyl ester: To a solution of trietylamine (0.95 mL, 6.8 mmol) in 15 mL ethanol was added (s)-(-)- diaminopropane (252 mg, 74.1 mmol). The reaction mixture was stirred under reflux over night. Solvent was evaporated. Water was added and the pH was adjusted to pH 3 by addition of 2 M hydrochloric acid followed by extraction with dichloromethane. The aqueous phase was made alkaline by addition of 2 M sodium hydroxide and extracted with dichloromethane. The organic phase was dried over magnesium sulfate and dried in vacuo over night to give the the sub-title compound (211 mg, 36 percent yield) and the by-product ((S)-2-amino-l-methyl-ethyl)-carbarnic acid tert-butyl ester in a 3 : 1 mixture according to NMR.1H NMR (400 MHz; chloroform-d as solvent and internal reference) δ(ppm) 1.09 (d, 3H, J = 6.5 Hz), 1.45 (s, 9H), 2.91 (m, IH), 3.04 (m, IH), 3.16 (m, IH)
Reference： [1] Patent: WO2007/8145, 2007, A1, . Location in patent: Page/Page column 27
[2] Patent: WO2007/8144, 2007, A1, . Location in patent: Page/Page column 17; 23-24
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