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[ CAS No. 1004-65-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1004-65-5
Chemical Structure| 1004-65-5
Chemical Structure| 1004-65-5
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Product Details of [ 1004-65-5 ]

CAS No. :1004-65-5 MDL No. :MFCD00498952
Formula : C7H7N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XKXVBWLYSGMTCK-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :249771
Synonyms :

Calculated chemistry of [ 1004-65-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.95
TPSA : 30.19 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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 1.22

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 : 0.627 mg/ml ; 0.00471 mol/l
Class : Soluble
Log S (Ali) : -1.82
Solubility : 1.99 mg/ml ; 0.015 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.07
Solubility : 1.14 mg/ml ; 0.00859 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 1004-65-5 ]

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 [ 1004-65-5 ]

* 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 [ 1004-65-5 ]
  • Downstream synthetic route of [ 1004-65-5 ]

[ 1004-65-5 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 7707-99-5 ]
  • [ 1004-65-5 ]
Reference: [1] Organic Letters, 2010, vol. 12, # 4, p. 792 - 795
  • 2
  • [ 4930-98-7 ]
  • [ 543-24-8 ]
  • [ 1004-65-5 ]
Reference: [1] Heterocyclic Communications, 2005, vol. 11, # 3-4, p. 321 - 324
  • 3
  • [ 4930-98-7 ]
  • [ 108-24-7 ]
  • [ 1004-65-5 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 4510,4512, 4513
[2] Zeitschrift fuer Naturforschung, 1959, vol. 14b, p. 601[3] Justus Liebigs Annalen der Chemie, 1962, vol. 656, p. 103,110
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