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[ CAS No. 1762-34-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1762-34-1
Chemical Structure| 1762-34-1
Structure of 1762-34-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1762-34-1 ]

CAS No. :1762-34-1 MDL No. :MFCD01740554
Formula : C12H12N2 Boiling Point : -
Linear Structure Formula :CH3C10H6N2CH3 InChI Key :PTRATZCAGVBFIQ-UHFFFAOYSA-N
M.W : 184.23 Pubchem ID :15664
Synonyms :
Chemical Name :5,5'-Dimethyl-2,2'-bipyridine

Calculated chemistry of [ 1762-34-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.4
TPSA : 25.78 ?2

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) : -5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.43
Consensus Log Po/w : 2.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.21 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.758 mg/ml ; 0.00411 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.0021 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 1762-34-1 ]

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 [ 1762-34-1 ]

* 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 [ 1762-34-1 ]
  • Downstream synthetic route of [ 1762-34-1 ]

[ 1762-34-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1762-34-1 ]
  • [ 1762-46-5 ]
Reference： [1] European Journal of Inorganic Chemistry, 1999, # 9, p. 1507 - 1521
[2] Journal of Medicinal Chemistry, 1993, vol. 36, # 24, p. 3853 - 3858
[3] Journal of the American Chemical Society, 1982, vol. 104, # 26, p. 7519 - 7526
[4] Journal of the American Chemical Society, 2012, vol. 134, # 2, p. 968 - 978
[5] Chemistry - A European Journal, 2012, vol. 18, # 23, p. 7030 - 7035
[6] Chemistry - A European Journal, 2013, vol. 19, # 40, p. 13369 - 13375
[7] Dalton Transactions, 2016, vol. 45, # 3, p. 881 - 885
[8] Chemistry - A European Journal, 2018,
  • 2
  • [ 1762-34-1 ]
  • [ 64-17-5 ]
  • [ 1762-46-5 ]
Reference： [1] Inorganic Chemistry, 2018, vol. 57, # 16, p. 9880 - 9891
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