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[ CAS No. 13006-59-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13006-59-2
Chemical Structure| 13006-59-2
Chemical Structure| 13006-59-2
Structure of 13006-59-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13006-59-2 ]

CAS No. :13006-59-2 MDL No. :MFCD01652234
Formula : C10H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :XOILSNZVQVLOED-UHFFFAOYSA-N
M.W : 156.18 Pubchem ID :593371
Synonyms :

Calculated chemistry of [ 13006-59-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.98
TPSA : 39.58 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) : -5.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.92
Solubility : 0.188 mg/ml ; 0.0012 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.177 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0283 mg/ml ; 0.000181 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.69

Safety of [ 13006-59-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 13006-59-2 ]

* 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 [ 13006-59-2 ]
  • Downstream synthetic route of [ 13006-59-2 ]

[ 13006-59-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 17537-57-4 ]
  • [ 13006-59-2 ]
Reference: [1] Synlett, 2004, # 15, p. 2806 - 2808
  • 2
  • [ 74845-03-7 ]
  • [ 13006-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 23, p. 4767 - 4769
  • 3
  • [ 838874-62-7 ]
  • [ 13006-59-2 ]
Reference: [1] Synlett, 2004, # 15, p. 2806 - 2808
  • 4
  • [ 93609-75-7 ]
  • [ 13006-59-2 ]
Reference: [1] Gazzetta Chimica Italiana, 1984, vol. 114, # 5/6, p. 239 - 242
  • 5
  • [ 249608-76-2 ]
  • [ 119072-55-8 ]
  • [ 13006-59-2 ]
Reference: [1] Chemical Communications, 1999, # 17, p. 1761 - 1762
  • 6
  • [ 83-34-1 ]
  • [ 66365-41-1 ]
  • [ 13006-59-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1132 - 1135
  • 7
  • [ 74845-00-4 ]
  • [ 13006-59-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 23, p. 4767 - 4769
  • 8
  • [ 83-34-1 ]
  • [ 13006-59-2 ]
Reference: [1] Synlett, 2004, # 15, p. 2806 - 2808
[2] Synlett, 2004, # 15, p. 2806 - 2808
  • 9
  • [ 58550-84-8 ]
  • [ 13006-59-2 ]
Reference: [1] Synlett, 2004, # 15, p. 2806 - 2808
  • 10
  • [ 838874-60-5 ]
  • [ 13006-59-2 ]
Reference: [1] Synlett, 2004, # 15, p. 2806 - 2808
  • 11
  • [ 75149-24-5 ]
  • [ 13006-59-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1132 - 1135
  • 12
  • [ 75121-76-5 ]
  • [ 13006-59-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 1132 - 1135
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