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[ CAS No. 771-97-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 771-97-1
Chemical Structure| 771-97-1
Structure of 771-97-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 771-97-1 ]

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Product Details of [ 771-97-1 ]

CAS No. :771-97-1 MDL No. :MFCD00004116
Formula : C10H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XTBLDMQMUSHDEN-UHFFFAOYSA-N
M.W : 158.20 Pubchem ID :69872
Synonyms :

Calculated chemistry of [ 771-97-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.76
TPSA : 52.04 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) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.54
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.619 mg/ml ; 0.00391 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.906 mg/ml ; 0.00573 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.072 mg/ml ; 0.000455 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 771-97-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P201-P264-P280-P308+P313-P337+P313 UN#:N/A
Hazard Statements:H315-H319-H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 771-97-1 ]

* 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 [ 771-97-1 ]
  • Downstream synthetic route of [ 771-97-1 ]

[ 771-97-1 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 2050-75-1 ]
  • [ 771-97-1 ]
YieldReaction ConditionsOperation in experiment
75% With hydrogenchloride; ammonia; ammonium chloride In ethanol for 6 h; Reflux Compound 1 (2 gm) was dissolved in absolute ethanol. Ammonium chloride (1.5 gm),dil. HCl (in catalytic amount) and excess of strong ammonium solution were added to it and reuxed for 6 h on water bath till appearing of permanent dark greenish colour. After completion of reaction, solution was cooled and kept in deep freezer for overnight. Greenish crystals were fltered, dried and recrystallized with methanol. Dark greenish crystals;Yield 75percent; Rf 0.89, Rf 0.82; mp 150 °C; IR (νmax,KBr, cm-1): 758, 854, 1473 (aromatic =C-N), 1500(aromatic C=C), 1681 (N-H), 3049 (N-H); 1H-NMR(CDCl3 500 MHz): 7.45-7.46 (dd, J=3.5-4 Hz, 2H,Ar-H), 7.12-7.14 (dd, J=3-3.5 Hz, 2H, Ar-H), 7.09 (s,Ar-H, 2H), 7.05 (s, Ar-NH2,4H).
Reference: [1] Oriental Journal of Chemistry, 2017, vol. 33, # 2, p. 821 - 828
  • 2
  • [ 92-44-4 ]
  • [ 771-97-1 ]
Reference: [1] Chemische Berichte, 1894, vol. 27, p. 764
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 496
[3] Journal of the Chemical Society, 1910, vol. 97, p. 1716
[4] Oriental Journal of Chemistry, 2017, vol. 33, # 2, p. 821 - 828
  • 3
  • [ 5417-63-0 ]
  • [ 771-97-1 ]
Reference: [1] Helvetica Chimica Acta, 1937, vol. 20, p. 520,524
  • 4
  • [ 91-59-8 ]
  • [ 771-97-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3021[2] Chem. Zentralbl., 1907, vol. 78, # I, p. 1651
  • 5
  • [ 91-59-8 ]
  • [ 771-97-1 ]
  • [ 2243-63-2 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3021[2] Chem. Zentralbl., 1907, vol. 78, # I, p. 1651
  • 6
  • [ 13115-28-1 ]
  • [ 771-97-1 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1954, p. 1174
[2] Bulletin de la Societe Chimique de France, 1972, p. 1551 - 1561
  • 7
  • [ 532-02-5 ]
  • [ 771-97-1 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3021[2] Chem. Zentralbl., 1907, vol. 78, # I, p. 1651
[3] Chemische Berichte, 1906, vol. 39, p. 3021[4] Chem. Zentralbl., 1907, vol. 78, # I, p. 1651
  • 8
  • [ 29492-74-8 ]
  • [ 771-97-1 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), 1954, p. 1174
  • 9
  • [ 92-44-4 ]
  • [ 771-97-1 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 496
[2] Chemische Berichte, 1894, vol. 27, p. 763
  • 10
  • [ 91-20-3 ]
  • [ 91-59-8 ]
  • [ 771-97-1 ]
  • [ 2243-63-2 ]
Reference: [1] Chemische Berichte, 1906, vol. 39, p. 3021[2] Chem. Zentralbl., 1907, vol. 78, # I, p. 1651
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