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[ CAS No. 2973-50-4 ] {[proInfo.proName]}

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Chemical Structure| 2973-50-4
Chemical Structure| 2973-50-4
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Product Details of [ 2973-50-4 ]

CAS No. :2973-50-4 MDL No. :MFCD00091082
Formula : C8H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LMDPYYUISNUGGT-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :76307
Synonyms :

Calculated chemistry of [ 2973-50-4 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.37
TPSA : 49.81 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) : -7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : -0.06
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.12
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.0
Solubility : 13.2 mg/ml ; 0.1 mol/l
Class : Very soluble
Log S (Ali) : -0.53
Solubility : 38.6 mg/ml ; 0.292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.424 mg/ml ; 0.00321 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2973-50-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2973-50-4 ]

* 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 [ 2973-50-4 ]
  • Downstream synthetic route of [ 2973-50-4 ]

[ 2973-50-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 2973-50-4 ]
  • [ 50264-88-5 ]
Reference: [1] Chemische Berichte, 1884, vol. 17, p. 506[2] Chemische Berichte, 1889, vol. 22, p. 2139
[3] Patent: US2004/9983, 2004, A1, . Location in patent: Page/Page column 118
  • 2
  • [ 2973-50-4 ]
  • [ 494-19-9 ]
Reference: [1] Australian Journal of Chemistry, 2013, vol. 66, # 6, p. 635 - 645
  • 3
  • [ 2973-50-4 ]
  • [ 14714-50-2 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1983, vol. 31, # 10, p. 3424 - 3445
  • 4
  • [ 610-66-2 ]
  • [ 2973-50-4 ]
YieldReaction ConditionsOperation in experiment
55% With hydrogen In acetic acid at 20℃; for 2 h; A suspension of (2-nitrophenyl)-acetonitrile (30 g, 185 mmol) and 10percent palladium on carbon (2 g) in acetic acid (450 mL) was hydrogenated in a Parr apparatus under 30 psi pressure at ambient temperature for 2 hours.
The mixture was filtered through a Celite.(R). pad and the filtrate was concentrated in vacuo.
The obtained residue was dissolved in ethyl acetate (250 mL).
The resulting solution was washed with water (2*100 mL) and saturated sodium chloride (50 mL), and then dried over anhydrous sodium sulfate and concentrated in vacuo to yield product.
The crude material was purified by column chromatography (100-200 mesh silica gel) using 8percent ethyl acetate in petroleum ether as eluent to afford (2-aminophenyl)acetonitrile (13.5 g, 55percent) as a solid. 1HNMR (CDCl3) δ ppm 7.3-7.1 (m, 2H), 6.9-6.7 (m, 2H), 3.7 (br, 2H), 3.5 (s, 2H).
55% With palladium 10% on activated carbon; hydrogen In acetic acid at 20℃; for 2 h; Acid Preparation 12: 3-cyano-1H-indazole-5-carboxylic acid A suspension of (2-nitrophenyl)-acetonitrile (30 g, 185 mmol) and 10percent palladium on carbon (2 g) in acetic acid (450 mL) was hydrogenated in a Parr apparatus under 30 psi pressure at ambient temperature for 2 hours. The mixture was filtered through a Celite.(R). pad and the filtrate was concentrated in vacuo. The obtained residue was dissolved in ethyl acetate (250 mL). The resulting solution was washed with water (2x100 mL) and saturated sodium chloride (50 mL), and then dried over anhydrous sodium sulfate and concentrated in vacuo to yield product. The crude material was purified by column chromatography (100-200 mesh silica gel) using 8percent ethyl acetate in petroleum ether as eluent to afford (2-aminophenyl)acetonitrile (13.5 g, 55percent) as a solid. 1 HNMR (CDCI3) ppm 7.3-7.1 (m, 2H), 6.9-6.7 (m, 2H), 3.7 (br, 2H), 3.5 (s, 2H).
Reference: [1] Chemical and Pharmaceutical Bulletin, 1983, vol. 31, # 10, p. 3424 - 3445
[2] Patent: US2011/111046, 2011, A1, . Location in patent: Page/Page column 17
[3] Patent: WO2011/58473, 2011, A1, . Location in patent: Page/Page column 34; 35
[4] Tetrahedron Letters, 2006, vol. 47, # 2, p. 159 - 162
[5] Journal of the American Chemical Society, 1950, vol. 72, p. 3047,3049
[6] Helvetica Chimica Acta, 1925, vol. 8, p. 834
[7] Chemische Berichte, 1910, vol. 43, p. 2550
[8] Chemische Berichte, 1884, vol. 17, p. 506[9] Chemische Berichte, 1889, vol. 22, p. 2139
[10] Journal of Medicinal Chemistry, 1996, vol. 39, # 6, p. 1201 - 1209
[11] Journal of Medicinal Chemistry, 2003, vol. 46, # 9, p. 1661 - 1669
[12] Patent: EP1367058, 2003, A1, . Location in patent: Page 25-26
  • 5
  • [ 2973-50-4 ]
  • [ 180147-34-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 9, p. 1661 - 1669
  • 6
  • [ 2973-50-4 ]
  • [ 201227-39-6 ]
Reference: [1] Patent: US2011/111046, 2011, A1,
[2] Patent: WO2011/58473, 2011, A1,
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