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[ CAS No. 1125-29-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1125-29-7
Chemical Structure| 1125-29-7
Chemical Structure| 1125-29-7
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Product Details of [ 1125-29-7 ]

CAS No. :1125-29-7 MDL No. :MFCD00159648
Formula : C7H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NOIOGQJFLIPRBI-UHFFFAOYSA-N
M.W : 154.17 Pubchem ID :736514
Synonyms :

Calculated chemistry of [ 1125-29-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.38
TPSA : 55.12 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.56
Log Po/w (WLOGP) : 0.74
Log Po/w (MLOGP) : 0.33
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.67

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.42
Solubility : 5.87 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 7.91 mg/ml ; 0.0513 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 18.1 mg/ml ; 0.117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 1125-29-7 ]

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

Application In Synthesis of [ 1125-29-7 ]

* 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 [ 1125-29-7 ]
  • Downstream synthetic route of [ 1125-29-7 ]

[ 1125-29-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2644-93-1 ]
  • [ 1125-29-7 ]
  • [ 707-85-7 ]
Reference: [1] Russian Chemical Bulletin, 2012, vol. 61, # 6, p. 1148 - 1153[2] Izv. Akad. Nauk, Ser. Khim., 2012, vol. 61, # 6, p. 1139 - 1143,5
  • 2
  • [ 15801-69-1 ]
  • [ 1125-29-7 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 3
  • [ 1072-91-9 ]
  • [ 1125-29-7 ]
Reference: [1] Synthesis, 1986, # 9, p. 753 - 755
[2] Justus Liebigs Annalen der Chemie, 1959, vol. 625, p. 55,60
  • 4
  • [ 98298-63-6 ]
  • [ 1125-29-7 ]
Reference: [1] Synthesis, 1986, # 9, p. 753 - 755
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