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[ CAS No. 1193-71-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1193-71-1
Chemical Structure| 1193-71-1
Chemical Structure| 1193-71-1
Structure of 1193-71-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1193-71-1 ]

CAS No. :1193-71-1 MDL No. :MFCD07439969
Formula : C7H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :SHSQTJRJQHPJRQ-UHFFFAOYSA-N
M.W : 122.17 Pubchem ID :7060669
Synonyms :
Chemical Name :4,6-Dimethylpyridin-3-amine

Calculated chemistry of [ 1193-71-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.57
TPSA : 38.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.46
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 1.29
Log Po/w (MLOGP) : 0.49
Log Po/w (SILICOS-IT) : 1.54
Consensus Log Po/w : 1.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 2.54 mg/ml ; 0.0208 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 5.54 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.39
Solubility : 0.493 mg/ml ; 0.00404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 1193-71-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1193-71-1 ]

* 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 [ 1193-71-1 ]
  • Downstream synthetic route of [ 1193-71-1 ]

[ 1193-71-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1074-99-3 ]
  • [ 1193-71-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 15, p. 3765 - 3781
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 20, p. 3667 - 3671
[3] Yakugaku Zasshi, 1956, vol. 76, p. 900[4] Chem.Abstr., 1957, p. 2770
  • 2
  • [ 1074-99-3 ]
  • [ 1074-76-6 ]
  • [ 1193-71-1 ]
Reference: [1] Patent: US6610692, 2003, B1,
  • 3
  • [ 108-47-4 ]
  • [ 1193-71-1 ]
Reference: [1] Yakugaku Zasshi, 1956, vol. 76, p. 900[2] Chem.Abstr., 1957, p. 2770
[3] Organic and Biomolecular Chemistry, 2016, vol. 14, # 15, p. 3765 - 3781
  • 4
  • [ 1193-71-1 ]
  • [ 27063-92-9 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1985, vol. 33, # 2, p. 626 - 633
  • 5
  • [ 1193-71-1 ]
  • [ 104829-98-3 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1985, vol. 33, # 11, p. 4764 - 4768
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