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[ CAS No. 3589-41-1 ] {[proInfo.proName]}

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Chemical Structure| 3589-41-1
Chemical Structure| 3589-41-1
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Product Details of [ 3589-41-1 ]

CAS No. :3589-41-1 MDL No. :MFCD00033175
Formula : C10H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DVUXKEFDAGQPQU-UHFFFAOYSA-N
M.W : 190.20 Pubchem ID :244143
Synonyms :

Calculated chemistry of [ 3589-41-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.05
TPSA : 62.12 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.87
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.22 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -2.38
Solubility : 0.791 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.175 mg/ml ; 0.00092 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.07

Safety of [ 3589-41-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3589-41-1 ]

* 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 [ 3589-41-1 ]
  • Downstream synthetic route of [ 3589-41-1 ]

[ 3589-41-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 64-17-5 ]
  • [ 3589-41-1 ]
  • [ 51030-44-5 ]
YieldReaction ConditionsOperation in experiment
54% at -10 - 20℃; for 3.5 h; (a)
2-benzyloxy-carbonyl-amino-acetimido-ethylester
47.6 g (250 mmol) 2-benzyloxy-carbonyl-amino-acetonitrile in 450 ml of ethanol are combined with 150 ml 5m ethanolic hydrochloric acid at -8° C. with cooling, while keeping the temperature below -5° C.
The mixture is stirred for 1.5 h at -10° C. and for 2 h at ambient temperature.
After evaporation i. vac.
the residue is triturated with diethyl ether, filtered off and dried i. vac.
Yield: 36.60 g (134.2 mmol, 54percent)
C12H16N2O3*HCl (236.29/272.73)
Mass spectrum: (M+H)+=237
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2316 - 2321
[2] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 9, p. 3185 - 3198
[3] Patent: US2008/51578, 2008, A1, . Location in patent: Page/Page column 50
[4] Journal of Medicinal Chemistry, 1982, vol. 25, # 12, p. 1466 - 1473
[5] Zeitschrift fuer Naturforschung, B: Chemical Sciences, 2001, vol. 56, # 6, p. 547 - 553
  • 2
  • [ 3589-41-1 ]
  • [ 51030-44-5 ]
Reference: [1] C. r. Trav. Carlsberg, Ser. chim. 26 <1949> 1, 5,
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