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[ CAS No. 1912-43-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1912-43-2
Chemical Structure| 1912-43-2
Chemical Structure| 1912-43-2
Structure of 1912-43-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1912-43-2 ]

CAS No. :1912-43-2 MDL No. :MFCD00075006
Formula : C11H11NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QJNNHJVSQUUHHE-UHFFFAOYSA-N
M.W : 189.21 Pubchem ID :589107
Synonyms :

Calculated chemistry of [ 1912-43-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.81
TPSA : 53.09 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.91
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.4
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.56
Solubility : 0.521 mg/ml ; 0.00275 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.425 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.067 mg/ml ; 0.000354 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 1912-43-2 ]

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

Application In Synthesis of [ 1912-43-2 ]

* 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 [ 1912-43-2 ]
  • Downstream synthetic route of [ 1912-43-2 ]

[ 1912-43-2 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 123-76-2 ]
  • [ 100-63-0 ]
  • [ 1912-43-2 ]
YieldReaction ConditionsOperation in experiment
78% for 4 h; Reflux General procedure: Compound 1 (10 mmol) was dissolved in acetic acid (30 mL), andlevulinic acid (15 mmol) was added to the stirred solution which wasthen refluxed for 4 h. After cooling to room temperature, the mixturewas poured into water (200 mL) and then the solution was treated with30percent sodium hydroxide to slight acidity (pH = 5–6). The precipitatedsolid was filtered off, recrystallised from ethanol and dried in vacuo togive compound 2.2-Methylindole-3-acetic acid (2a): Yellow solid, yield 78percent, m.p.200–203 °C (199–200 °C14); 1H NMR (500 MHz, CDCl3), δ 2.31 (3H,s, CH3), 3.65 (2H, s, CH2), 6.97 (1H, t, J = 7.5 Hz, ArH), 7.12 (1H, t,J = 7.5 Hz, ArH), 7.23 (1H, d, J = 6.0 Hz, ArH), 7.33 (1H, d, J =6.0 Hz,ArH), 10.83 (1H, s, COOH), 12.15 (1H, s, NH); IR (νmax cm−1): 1504,1518, 1565, 1624, 1769, 2935, 3001, 3535; HRMS m/z 190.0824(calcd 190.0823 for C11H11NO2 [M + H]+)
Reference: [1] Journal of Chemical Research, 2016, vol. 40, # 10, p. 588 - 590
  • 2
  • [ 3397-38-4 ]
  • [ 1912-43-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 147
[2] Journal of the American Chemical Society, 1943, vol. 65, p. 2452
  • 3
  • [ 588-60-3 ]
  • [ 1912-43-2 ]
Reference: [1] Liebigs Annalen der Chemie, 1983, vol. NO. 10, p. 1744 - 1759
[2] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 147
[3] Nippon Nogei Kagaku Kaishi, 1950, vol. 24, p. 465,470[4] Chem.Abstr., 1953, p. 9301
  • 4
  • [ 123-76-2 ]
  • [ 1912-43-2 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 5155
[2] Organic Letters, 2014, vol. 16, # 13, p. 3480 - 3483
  • 5
  • [ 21909-49-9 ]
  • [ 1912-43-2 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 5155
[2] Organic Letters, 2014, vol. 16, # 13, p. 3480 - 3483
  • 6
  • [ 100-63-0 ]
  • [ 1912-43-2 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 13, p. 3480 - 3483
  • 7
  • [ 22980-10-5 ]
  • [ 1912-43-2 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 19, p. 3013 - 3016
  • 8
  • [ 62454-47-1 ]
  • [ 1912-43-2 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 19, p. 3013 - 3016
  • 9
  • [ 95-20-5 ]
  • [ 1912-43-2 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1080,1084
[2] Justus Liebigs Annalen der Chemie, 1933, vol. 500, p. 42,45
  • 10
  • [ 37125-92-1 ]
  • [ 143-33-9 ]
  • [ 1912-43-2 ]
Reference: [1] Journal of Organic Chemistry, 1954, vol. 19, p. 1080,1084
  • 11
  • [ 95-20-5 ]
  • [ 50-00-0 ]
  • [ 1912-43-2 ]
Reference: [1] Patent: US2222344, 1939, ,
[2] DRP/DRBP Org.Chem.,
[3] DRP/DRBP Org.Chem.,
  • 12
  • [ 5416-80-8 ]
  • [ 33577-16-1 ]
  • [ 1912-43-2 ]
Reference: [1] Archiv der Pharmazie, 1988, vol. 321, # 7, p. 377 - 383
  • 13
  • [ 4071-16-3 ]
  • [ 1912-43-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1933, vol. 500, p. 42,45
  • 14
  • [ 539-88-8 ]
  • [ 1912-43-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1886, vol. 236, p. 147
  • 15
  • [ 23228-67-3 ]
  • [ 1912-43-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1892, vol. 267, p. 92
  • 16
  • [ 623-73-4 ]
  • [ 95-20-5 ]
  • [ 1912-43-2 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1899, vol. <5> 8 I, p. 316
  • 17
  • [ 59-88-1 ]
  • [ 123-76-2 ]
  • [ 1912-43-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2011, vol. 19, # 15, p. 4574 - 4588
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