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[ CAS No. 3284-51-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 3284-51-3
Chemical Structure| 3284-51-3
Chemical Structure| 3284-51-3
Structure of 3284-51-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3284-51-3 ]

CAS No. :3284-51-3 MDL No. :MFCD01006731
Formula : C8H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RIUNZXNCMZMRMP-UHFFFAOYSA-N
M.W : 153.18 Pubchem ID :96598
Synonyms :

Calculated chemistry of [ 3284-51-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.85
TPSA : 42.09 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) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 1.63 mg/ml ; 0.0106 mol/l
Class : Very soluble
Log S (Ali) : -2.16
Solubility : 1.07 mg/ml ; 0.00696 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.46
Solubility : 0.532 mg/ml ; 0.00348 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 3284-51-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3284-51-3 ]

* 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 [ 3284-51-3 ]
  • Downstream synthetic route of [ 3284-51-3 ]

[ 3284-51-3 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 3284-51-3 ]
  • [ 3757-53-7 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide; ethanol; water In 1,4-dioxane for 3 h; Heating / reflux A solution of S-methyl-lH-pyrrole^-carboxylic acid ethyl ester (400 mg, 2.61 mmol), prepared as described in Curran, T.; Keaney, M.; J.Org.Chem., 61 (25), 1996, 9068-9069, and sodium hydroxide (520 mg, 13 mmol) in dioxane/water/ethanol (10 EPO <DP n="59"/>mL/1 mL/2 mL) was refluxed for 3h. The solvent was removed and the crude was partitioned between water and DCM. IN HCl was added to adjust the pH to 1 and the phases were separated. The organic layer was dried over sodium sulphate and evaporated under vacuum to give a solid that was used for the next step without further purification.Yield: quantitative; LCMS (RT): 2.51 min (Method D); MS (ES+) gave m/z: 126.03
Reference: [1] Patent: WO2006/123257, 2006, A2, . Location in patent: Page/Page column 57-58
[2] Tetrahedron Letters, 2003, vol. 44, # 1, p. 61 - 63
[3] Chemistry - A European Journal, 2017, vol. 23, # 14, p. 3300 - 3320
[4] ACS Medicinal Chemistry Letters, 2015, vol. 6, # 5, p. 553 - 557
[5] Annali di Chimica (Rome, Italy), 1956, vol. 46, p. 847,854
[6] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5118 - 5129
[7] Patent: WO2015/28095, 2015, A1, . Location in patent: Paragraph 00196
[8] Patent: US2016/297830, 2016, A1, . Location in patent: Paragraph 0272-0273
  • 2
  • [ 3284-51-3 ]
  • [ 1194-97-4 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1956, vol. 46, p. 847,854
  • 3
  • [ 64-17-5 ]
  • [ 183268-72-6 ]
  • [ 3284-51-3 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 18, p. 2277 - 2289
[2] Patent: WO2006/87548, 2006, A2, . Location in patent: Page/Page column 59
[3] Patent: WO2006/87543, 2006, A1, . Location in patent: Page/Page column 77
[4] Patent: WO2005/26149, 2005, A1, . Location in patent: Page/Page column 79-80
[5] Patent: WO2010/67123, 2010, A1, . Location in patent: Page/Page column 175
  • 4
  • [ 35490-05-2 ]
  • [ 3284-51-3 ]
YieldReaction ConditionsOperation in experiment
64%
Stage #1: at 25℃; for 3 h;
Stage #2: at 60℃; for 0.5 h;
Formula (1) that the compound (0.11 g, 0.55 mmol) in a stirred solution (2.5 mL AcOH solvent) to Mn (OAc) 3.2 H2O (8 mg, 0.028 mmol) and CoCl2 (12 mg, 0.011 mmol) was added. The mixture of air and was stirred vigorously for 3 hours at 25 ° C and the addition of NH4OAc (0.42 g, 5.5 mmol). The mixture was heated at 60 ° C for 30 minutes and cooled to room temperature (room temperature). The solvent was removed under reduced pressure and the crude product by silica gel flash column chromatography to give the compound (54 mg, 0.35 mmol) represented by the formula (9) as a white solid type (64percent yield).
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 9, p. 2588 - 2599
[2] Patent: KR2016/24702, 2016, A, . Location in patent: Paragraph 0117-0120
  • 5
  • [ 5436-21-5 ]
  • [ 141-78-6 ]
  • [ 3284-51-3 ]
Reference: [1] Patent: WO2010/67125, 2010, A1, . Location in patent: Page/Page column 70-71
  • 6
  • [ 5436-21-5 ]
  • [ 65880-43-5 ]
  • [ 3284-51-3 ]
Reference: [1] Patent: CN103274984, 2016, B, . Location in patent: Paragraph 0023; 0025; 0026
  • 7
  • [ 821-10-3 ]
  • [ 1068-90-2 ]
  • [ 3284-51-3 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 25, p. 9068 - 9069
[2] Bioorganic and Medicinal Chemistry, 2013, vol. 21, # 17, p. 5118 - 5129
  • 8
  • [ 5436-21-5 ]
  • [ 141-97-9 ]
  • [ 3284-51-3 ]
Reference: [1] Journal of the American Chemical Society, 2002, vol. 124, # 38, p. 11228 - 11229
[2] Tetrahedron, 2001, vol. 57, # 23, p. 4867 - 4871
  • 9
  • [ 49762-80-3 ]
  • [ 500801-00-3 ]
  • [ 3284-51-3 ]
Reference: [1] Chemical Communications, 2002, # 19, p. 2214 - 2215
  • 10
  • [ 141-52-6 ]
  • [ 183268-72-6 ]
  • [ 3284-51-3 ]
Reference: [1] Patent: WO2006/92608, 2006, A1, . Location in patent: Page/Page column 54
[2] Patent: WO2006/92599, 2006, A2, . Location in patent: Page/Page column 68
  • 11
  • [ 125261-03-2 ]
  • [ 3284-51-3 ]
Reference: [1] Synthetic Communications, 1989, vol. 19, # 5and6, p. 763 - 768
  • 12
  • [ 636-41-9 ]
  • [ 3284-51-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1958, vol. 615, p. 137,163
[2] Journal of the Chemical Society - Perkin Transactions 1, 1996, # 18, p. 2277 - 2289
  • 13
  • [ 31918-32-8 ]
  • [ 3284-51-3 ]
Reference: [1] Chemistry Letters, 1999, # 1, p. 45 - 46
  • 14
  • [ 138163-82-3 ]
  • [ 3284-51-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1991, vol. 28, # 7, p. 1671 - 1676
  • 15
  • [ 141-97-9 ]
  • [ 3284-51-3 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1944, vol. 280, p. 123,125
  • 16
  • [ 20082-91-1 ]
  • [ 20207-16-3 ]
  • [ 3284-51-3 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1948, vol. 283, p. 152,160
  • 17
  • [ 5436-21-5 ]
  • [ 459-73-4 ]
  • [ 3284-51-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1958, vol. 611, p. 139,148
  • 18
  • [ 3284-51-3 ]
  • [ 7126-50-3 ]
Reference: [1] Tetrahedron Letters, 1995, vol. 36, # 25, p. 4345 - 4348
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