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[ CAS No. 99-97-8 ] {[proInfo.proName]}

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Chemical Structure| 99-97-8
Chemical Structure| 99-97-8
Structure of 99-97-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 99-97-8 ]

CAS No. :99-97-8 MDL No. :MFCD00008316
Formula : C9H13N Boiling Point : -
Linear Structure Formula :- InChI Key :GYVGXEWAOAAJEU-UHFFFAOYSA-N
M.W : 135.21 Pubchem ID :7471
Synonyms :

Calculated chemistry of [ 99-97-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.61
TPSA : 3.24 ?2

Pharmacokinetics

GI absorption : Low
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) : -5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 2.46
Log Po/w (SILICOS-IT) : 1.87
Consensus Log Po/w : 2.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.202 mg/ml ; 0.00149 mol/l
Class : Soluble
Log S (Ali) : -2.54
Solubility : 0.394 mg/ml ; 0.00292 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.185 mg/ml ; 0.00137 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 99-97-8 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P280-P301+P310 UN#:2810
Hazard Statements:H227-H301+H311+H331-H373-H412-H350-H360 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 99-97-8 ]

* 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 [ 99-97-8 ]
  • Downstream synthetic route of [ 99-97-8 ]

[ 99-97-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 99-97-8 ]
  • [ 23667-06-3 ]
YieldReaction ConditionsOperation in experiment
88% at 70℃; for 4 h; General procedure: In a round-bottomed flask, the substrate (1 mmol) and aqueous HBr(48percent) (1 mL) were mixed in DMSO (1 mL). The mixture was stirredat corresponding temperature for 1–4 h. After cooling to roomtemperature, the reaction was adjusted to pH 7–8 with aqueous NaOHsolution (4 M). Then the mixture was washed twice with EtOAc, andthe combined organic extracts were dried, filtered and concentratedunder reduced pressure to give bromination products.
Reference： [1] Journal of Chemical Research, 2014, vol. 38, # 10, p. 593 - 596
[2] Synthesis, 2009, # 21, p. 3672 - 3676
[3] Synthetic Communications, 2010, vol. 40, # 19, p. 2954 - 2962
[4] Tetrahedron Letters, 2007, vol. 48, # 45, p. 7969 - 7973
[5] Chemische Berichte, 1908, vol. 41, p. 2117[6] Chemische Berichte, 1909, vol. 42, p. 2056
[7] Justus Liebigs Annalen der Chemie, 1906, vol. 346, p. 195[8] Chemische Berichte, 1904, vol. 37, p. 2342
[9] Chemische Berichte, 1908, vol. 41, p. 2117[10] Chemische Berichte, 1909, vol. 42, p. 2056
[11] Justus Liebigs Annalen der Chemie, 1906, vol. 346, p. 195[12] Chemische Berichte, 1904, vol. 37, p. 2342
[13] Patent: US1777266, 1926, ,
[14] Chemische Berichte, 1960, vol. 93, p. 1310 - 1318
  • 2
  • [ 64-19-7 ]
  • [ 99-97-8 ]
  • [ 23667-06-3 ]
Reference： [1] Chemische Berichte, 1908, vol. 41, p. 2117[2] Chemische Berichte, 1909, vol. 42, p. 2056
[3] Justus Liebigs Annalen der Chemie, 1906, vol. 346, p. 195[4] Chemische Berichte, 1904, vol. 37, p. 2342
  • 3
  • [ 67-66-3 ]
  • [ 99-97-8 ]
  • [ 23667-06-3 ]
Reference： [1] Chemische Berichte, 1908, vol. 41, p. 2117[2] Chemische Berichte, 1909, vol. 42, p. 2056
[3] Justus Liebigs Annalen der Chemie, 1906, vol. 346, p. 195[4] Chemische Berichte, 1904, vol. 37, p. 2342
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