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[ CAS No. 2182-39-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2182-39-0
Chemical Structure| 2182-39-0
Structure of 2182-39-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2182-39-0 ]

CAS No. :2182-39-0 MDL No. :MFCD12816738
Formula : C9H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :OBJMWYAZGBFFNS-UHFFFAOYSA-N
M.W : 146.19 Pubchem ID :15576825
Synonyms :

Calculated chemistry of [ 2182-39-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.11
TPSA : 35.82 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) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.676 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (Ali) : -2.47
Solubility : 0.493 mg/ml ; 0.00337 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.164 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 2182-39-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2182-39-0 ]

* 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 [ 2182-39-0 ]
  • Downstream synthetic route of [ 2182-39-0 ]

[ 2182-39-0 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 631-57-2 ]
  • [ 75-07-0 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Chemical Communications, 2009, # 44, p. 6839 - 6841
  • 2
  • [ 62-53-3 ]
  • [ 19481-82-4 ]
  • [ 2182-39-0 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 70, p. 9745 - 9748
  • 3
  • [ 143-33-9 ]
  • [ 75-07-0 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1965, vol. 8, p. 332 - 338
[2] Journal of Organic Chemistry, 1994, vol. 59, # 5, p. 1072 - 1077
  • 4
  • [ 107-13-1 ]
  • [ 62-53-3 ]
  • [ 1555-66-4 ]
  • [ 2182-39-0 ]
Reference: [1] Journal of the Chemical Society, 1949, p. 67,71
  • 5
  • [ 74-90-8 ]
  • [ 75-07-0 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 2032
[2] Tetrahedron, 1975, vol. 31, p. 403 - 410
  • 6
  • [ 151-50-8 ]
  • [ 75-07-0 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 7, p. 779
[2] Journal fuer Praktische Chemie (Leipzig), 1916, vol. <2> 93, p. 121
  • 7
  • [ 78-97-7 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1882, vol. 15, p. 2035
  • 8
  • [ 10531-15-4 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Roczniki Chemii, 1971, vol. 45, p. 345 - 353
  • 9
  • [ 74-90-8 ]
  • [ 5919-63-1 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1897, vol. 30, p. 1448
  • 10
  • [ 74-90-8 ]
  • [ 6052-11-5 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 2032
  • 11
  • [ 7732-18-5 ]
  • [ 78-97-7 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1882, vol. 15, p. 2035
  • 12
  • [ 60-29-7 ]
  • [ 74-90-8 ]
  • [ 75-07-0 ]
  • [ 62-53-3 ]
  • [ 2182-39-0 ]
Reference: [1] Chemische Berichte, 1892, vol. 25, p. 2032
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