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[ CAS No. 1121-07-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1121-07-9
Chemical Structure| 1121-07-9
Chemical Structure| 1121-07-9
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Product Details of [ 1121-07-9 ]

CAS No. :1121-07-9 MDL No. :MFCD00005517
Formula : C5H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :KYEACNNYFNZCST-UHFFFAOYSA-N
M.W : 113.12 Pubchem ID :70717
Synonyms :

Calculated chemistry of [ 1121-07-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.25
TPSA : 37.38 Ų

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) : -7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : -0.95
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : -0.08
Log Po/w (SILICOS-IT) : 0.51
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.06
Solubility : 129.0 mg/ml ; 1.14 mol/l
Class : Highly soluble
Log S (Ali) : 0.65
Solubility : 505.0 mg/ml ; 4.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.43
Solubility : 41.8 mg/ml ; 0.37 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 1121-07-9 ]

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

Application In Synthesis of [ 1121-07-9 ]

* 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 [ 1121-07-9 ]
  • Downstream synthetic route of [ 1121-07-9 ]

[ 1121-07-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1121-07-9 ]
  • [ 930-88-1 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 21, p. 6676 - 6677
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