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[ CAS No. 23012-13-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23012-13-7
Chemical Structure| 23012-13-7
Chemical Structure| 23012-13-7
Structure of 23012-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23012-13-7 ]

CAS No. :23012-13-7 MDL No. :MFCD06797151
Formula : C4H3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :JBCFJMYPJJWIRG-UHFFFAOYSA-N
M.W : 113.07 Pubchem ID :14281430
Synonyms :

Calculated chemistry of [ 23012-13-7 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.46
TPSA : 63.33 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) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.08
Log Po/w (XLOGP3) : 0.2
Log Po/w (WLOGP) : 0.37
Log Po/w (MLOGP) : -1.21
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : -0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.06
Solubility : 9.77 mg/ml ; 0.0864 mol/l
Class : Very soluble
Log S (Ali) : -1.09
Solubility : 9.22 mg/ml ; 0.0815 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 31.6 mg/ml ; 0.279 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 23012-13-7 ]

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 [ 23012-13-7 ]

* 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 [ 23012-13-7 ]
  • Downstream synthetic route of [ 23012-13-7 ]

[ 23012-13-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 23012-14-8 ]
  • [ 23012-13-7 ]
Reference: [1] Heterocycles, 2000, vol. 53, # 5, p. 1167 - 1170
[2] Journal of the Chemical Society, 1947, p. 96,100
[3] Journal of Organic Chemistry, 1999, vol. 64, # 13, p. 4995 - 4998
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