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[ CAS No. 5470-66-6 ] {[proInfo.proName]}

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Chemical Structure| 5470-66-6
Chemical Structure| 5470-66-6
Structure of 5470-66-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5470-66-6 ]

CAS No. :5470-66-6 MDL No. :MFCD00014625
Formula : C6H6N2O3 Boiling Point : -
Linear Structure Formula :(CH3)(NO2)C5H3NO InChI Key :FTTIAVRPJGCXAC-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :95291
Synonyms :

Calculated chemistry of [ 5470-66-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.39
TPSA : 71.28 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.09
Log Po/w (WLOGP) : 0.54
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : -1.63
Consensus Log Po/w : -0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 9.95 mg/ml ; 0.0646 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 11.1 mg/ml ; 0.0722 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.38
Solubility : 64.0 mg/ml ; 0.415 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 5470-66-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2811
Hazard Statements:H302-H312-H315-H319-H332-H335-H350 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5470-66-6 ]

* 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 [ 5470-66-6 ]
  • Downstream synthetic route of [ 5470-66-6 ]

[ 5470-66-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 5470-66-6 ]
  • [ 108338-19-8 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1993, vol. 66, # 3, p. 797 - 803
[2] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458
[3] Inorganic Chemistry, 2013, vol. 52, # 11, p. 6481 - 6501
[4] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 21, p. 4824 - 4827
[5] Inorganic Chemistry, 2015, vol. 54, # 21, p. 10141 - 10152
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