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[ CAS No. 130551-92-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 130551-92-7
Chemical Structure| 130551-92-7
Chemical Structure| 130551-92-7
Structure of 130551-92-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 130551-92-7 ]

CAS No. :130551-92-7 MDL No. :MFCD08703642
Formula : C4H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IEHJKGRLVGZCMX-UHFFFAOYSA-N
M.W : 99.09 Pubchem ID :14786610
Synonyms :

Calculated chemistry of [ 130551-92-7 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.63
TPSA : 46.26 Ų

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) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : -0.51
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -1.35
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : 0.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.6
Solubility : 25.1 mg/ml ; 0.254 mol/l
Class : Very soluble
Log S (Ali) : 0.01
Solubility : 101.0 mg/ml ; 1.02 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.99
Solubility : 10.2 mg/ml ; 0.103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 130551-92-7 ]

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

Application In Synthesis of [ 130551-92-7 ]

* 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 [ 130551-92-7 ]
  • Downstream synthetic route of [ 130551-92-7 ]

[ 130551-92-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 65373-52-6 ]
  • [ 130551-92-7 ]
YieldReaction ConditionsOperation in experiment
14% at 0 - 20℃; for 1 h; To a solution of F-2a (90 mg, 9.28 mmol) in MeOH (25 mL) was addedNaBH4 (420mg, 11.14mmol) at -0 °C. The mixture was warmed to room temperature and stirred for 1 hour. The reaction mixture was treated with water (25 mL),extracted with EtOAc, washed with brine solution (50 mL), dried (Na2S04), filtered, and evaporated to obtain crude compound F-2. This material was subjected to column chromatography ( 100-200 mesh size silica gel, 50percent EtO Ac/petroleum ether) to obtain the purified product F-2 (160mg, 14percent) as colorless liquid. Rf = 0.4 (50percentEtOAc/petroleum ether).1H-NMR (400MHz, CDC13,): 7.64 (s, 1H), 7.09 (s, 1H), 4.75 (s, 2H). Mass (m/z, APCI positive mode): 100.3 (M++ 1).
Reference: [1] Patent: WO2011/35009, 2011, A1, . Location in patent: Page/Page column 46
[2] Journal of Organic Chemistry, 1991, vol. 56, # 1, p. 449 - 452
[3] Patent: WO2007/34144, 2007, A1, . Location in patent: Page/Page column 93
[4] Patent: WO2005/102998, 2005, A1, . Location in patent: Page/Page column 31-32
  • 2
  • [ 288-42-6 ]
  • [ 68-12-2 ]
  • [ 130551-92-7 ]
Reference: [1] Patent: US2009/170907, 2009, A1, . Location in patent: Page/Page column 46
  • 3
  • [ 344435-42-3 ]
  • [ 130551-92-7 ]
Reference: [1] Patent: US2002/42421, 2002, A1,
  • 4
  • [ 130551-92-7 ]
  • [ 185246-17-7 ]
YieldReaction ConditionsOperation in experiment
37% With thionyl chloride In dichloromethane at 0℃; for 1 h; To a solution of 2-(hydroxymethyl)oxazole (450 mg, 4.5 mmol) in DCM (25 mL) at 0°C was added dropwise thionyl chloride (3.25 mL, 45 mmol). After stirring for 1 h, water (50 mL) and EtOAc (60 mL) were added. The phases were separated and the organic extracts Concentrated in vacuo to provide the title compound as a white solid (200 mg, 1 .7 mmol, 37percent).
Reference: [1] Patent: WO2017/93543, 2017, A2, . Location in patent: Page/Page column 101
[2] Patent: WO2007/34144, 2007, A1, . Location in patent: Page/Page column 93
[3] Patent: WO2011/35009, 2011, A1, . Location in patent: Page/Page column 46
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