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[ CAS No. 25016-20-0 ] {[proInfo.proName]}

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Chemical Structure| 25016-20-0
Chemical Structure| 25016-20-0
Structure of 25016-20-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 25016-20-0 ]

CAS No. :25016-20-0 MDL No. :MFCD00464254
Formula : C5H6N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YBFIKNNFQIBIQZ-UHFFFAOYSA-N
M.W : 126.11 Pubchem ID :573176
Synonyms :

Calculated chemistry of [ 25016-20-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.45
TPSA : 55.12 ?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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.64
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : 0.12
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : -0.26
Consensus Log Po/w : 0.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.02
Solubility : 11.9 mg/ml ; 0.0947 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 19.9 mg/ml ; 0.158 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 93.7 mg/ml ; 0.743 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 25016-20-0 ]

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

Application In Synthesis of [ 25016-20-0 ]

* 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 [ 25016-20-0 ]
  • Downstream synthetic route of [ 25016-20-0 ]

[ 25016-20-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 25016-20-0 ]
  • [ 27258-32-8 ]
YieldReaction ConditionsOperation in experiment
63%
Stage #1: for 2 h; Heating / reflux
Stage #2: With hydrogen In toluene for 8 h; Heating / reflux
A suspension of the acid (90 g, 0.71 mol) and DMF (1 drop) in thionyl chloride (250 mL) was stirred at reflux under nitrogen for 2 h. The solvent was evaporated from the reaction mixture, the residue azeotroped with toluene (3X200 mL), diluted into toluene (250 mL), added to a suspension OF PD-C (10 wtpercent, 9.3 g) in toluene (500 mL), and the mixture stirred at reflux for 8 h with a gentle flow of hydrogen gas through the suspension. After cooling to room temperature, the suspension was filtered through celite, washed with toluene, and concentrated in vacuo. The residue was fractionally distilled under vacuum to provide the title compound (50 g, 63percent) as a low melting white solid (bp = 92 °C COMMAT; 8 mmHg)
Reference: [1] Patent: WO2004/58702, 2004, A2, . Location in patent: Page 31; 24
  • 2
  • [ 25016-20-0 ]
  • [ 84547-86-4 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 11, p. 2291 - 2296[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 11, p. 2592 - 2598
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