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[ CAS No. 29669-41-8 ]

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3d Animation Molecule Structure of 29669-41-8
Chemical Structure| 29669-41-8
Chemical Structure| 29669-41-8
Structure of 29669-41-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29669-41-8 ]

CAS No. :29669-41-8 MDL No. :MFCD02256084
Formula : C9H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QNHGKWZNRFNTDJ-UHFFFAOYSA-N
M.W :192.17 g/mol Pubchem ID :16459917
Synonyms :

Calculated chemistry of [ 29669-41-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.28
TPSA : 78.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.35
Log Po/w (SILICOS-IT) : 0.0
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 0.984 mg/ml ; 0.00512 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.158 mg/ml ; 0.000822 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.765 mg/ml ; 0.00398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 29669-41-8 ]

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 [ 29669-41-8 ]

* 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 [ 29669-41-8 ]
  • Downstream synthetic route of [ 29669-41-8 ]

[ 29669-41-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1251927-27-1 ]
  • [ 141-52-6 ]
  • [ 29669-41-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2010, vol. 58, # 3, p. 363 - 368
  • 2
  • [ 16588-02-6 ]
  • [ 29669-41-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1924, vol. 43, p. 718
  • 3
  • [ 873-32-5 ]
  • [ 29669-41-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1924, vol. 43, p. 718
  • 4
  • [ 136-79-8 ]
  • [ 29669-41-8 ]
Reference: [1] Chem. Zentralbl., 1908, vol. 79, # II, p. 1826
[2] Chem. Zentralbl., 1908, vol. 79, # II, p. 1826
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