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[ CAS No. 16133-49-6 ] {[proInfo.proName]}

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Chemical Structure| 16133-49-6
Chemical Structure| 16133-49-6
Structure of 16133-49-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16133-49-6 ]

CAS No. :16133-49-6 MDL No. :MFCD00179573
Formula : C7H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QEHVRGACCVLLNN-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :85300
Synonyms :

Calculated chemistry of [ 16133-49-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.16
TPSA : 81.07 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.28
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : 0.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.858 mg/ml ; 0.0051 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.11 mg/ml ; 0.000655 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.54
Solubility : 4.85 mg/ml ; 0.0288 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 16133-49-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 16133-49-6 ]

* 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 [ 16133-49-6 ]
  • Downstream synthetic route of [ 16133-49-6 ]

[ 16133-49-6 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 16133-49-6 ]
  • [ 41292-65-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2620 - 2623
  • 2
  • [ 16133-49-6 ]
  • [ 4887-80-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2620 - 2623
  • 3
  • [ 16133-49-6 ]
  • [ 40608-76-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2620 - 2623
  • 4
  • [ 16133-49-6 ]
  • [ 102-51-2 ]
YieldReaction ConditionsOperation in experiment
24 g With palladium 10% on activated carbon; hydrogen In methanol 32 g of 5-methoxy-2-nitroaniline was added to 350 ml of methanol, 3.2 g of 10percent palladium carbon was added, hydrogen was bubbled in, stirred overnight, filtered, the filtrate was collected, and concentrated to give 24 g of 4-methoxy-1 2-diphenylamine.
Reference: [1] Journal of Heterocyclic Chemistry, 1987, vol. 24, # 6, p. 1771 - 1775
[2] Synthetic Communications, 2007, vol. 37, # 19, p. 3455 - 3470
[3] Journal of Heterocyclic Chemistry, 2012, vol. 49, # 5, p. 1196 - 1201
[4] Patent: JP2016/175996, 2016, A, . Location in patent: Paragraph 0147-0148
[5] Patent: CN106234372, 2016, A, . Location in patent: Paragraph 0027
[6] Patent: JP2016/172816, 2016, A, . Location in patent: Paragraph 0112-0113
[7] Patent: CN106220575, 2016, A, . Location in patent: Paragraph 0025; 0026
[8] Journal of Medicinal Chemistry, 2017, vol. 60, # 14, p. 6289 - 6304
[9] Patent: CN107778252, 2018, A, . Location in patent: Paragraph 0020-0022
  • 5
  • [ 696-59-3 ]
  • [ 16133-49-6 ]
  • [ 59194-26-2 ]
Reference: [1] Journal of Organic Chemistry, 2017, vol. 82, # 7, p. 3491 - 3499
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 34, p. 7157 - 7164
  • 6
  • [ 536-90-3 ]
  • [ 16292-88-9 ]
  • [ 16133-49-6 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 38, p. 6879 - 6881
  • 7
  • [ 536-90-3 ]
  • [ 16292-88-9 ]
  • [ 16133-49-6 ]
  • [ 16554-47-5 ]
Reference: [1] Helvetica Chimica Acta, 2004, vol. 87, # 1, p. 215 - 226
  • 8
  • [ 536-90-3 ]
  • [ 16292-88-9 ]
  • [ 16133-49-6 ]
  • [ 16554-47-5 ]
Reference: [1] Helvetica Chimica Acta, 2004, vol. 87, # 1, p. 215 - 226
  • 9
  • [ 16133-49-6 ]
  • [ 32338-02-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1971, vol. 744, p. 129 - 141
  • 10
  • [ 16133-49-6 ]
  • [ 98447-30-4 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1971, vol. 744, p. 129 - 141
  • 11
  • [ 16133-49-6 ]
  • [ 214279-40-0 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 7, p. 1281 - 1286
[2] Tetrahedron, 2003, vol. 59, # 29, p. 5507 - 5514
[3] Organic Letters, 2009, vol. 11, # 18, p. 4036 - 4039
[4] Organic Letters, 2010, vol. 12, # 8, p. 1696 - 1699
[5] Angewandte Chemie - International Edition, 2014, vol. 53, # 20, p. 5170 - 5174
  • 12
  • [ 24424-99-5 ]
  • [ 16133-49-6 ]
  • [ 185428-55-1 ]
Reference: [1] Patent: EP1172356, 2002, A1, . Location in patent: Page 8
[2] Patent: EP1191019, 2002, A1, . Location in patent: Page 56
[3] Patent: US2003/166639, 2003, A1,
[4] Patent: US5886014, 1999, A,
[5] Patent: EP745600, 1996, A1,
  • 13
  • [ 16133-49-6 ]
  • [ 1196074-43-7 ]
Reference: [1] Patent: WO2009/140163, 2009, A1,
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