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[ CAS No. 23012-14-8 ] {[proInfo.proName]}

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Chemical Structure| 23012-14-8
Chemical Structure| 23012-14-8
Structure of 23012-14-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 23012-14-8 ]

CAS No. :23012-14-8 MDL No. :MFCD04114940
Formula : C6H7NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :UBESIXFCSFYQNK-UHFFFAOYSA-N
M.W : 141.13 Pubchem ID :2763217
Synonyms :

Calculated chemistry of [ 23012-14-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.59
TPSA : 52.33 ?2

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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.74
Log Po/w (XLOGP3) : 0.89
Log Po/w (WLOGP) : 0.85
Log Po/w (MLOGP) : -0.43
Log Po/w (SILICOS-IT) : 0.94
Consensus Log Po/w : 0.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.45
Solubility : 5.03 mg/ml ; 0.0357 mol/l
Class : Very soluble
Log S (Ali) : -1.57
Solubility : 3.77 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.69
Solubility : 2.86 mg/ml ; 0.0203 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 23012-14-8 ]

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

Application In Synthesis of [ 23012-14-8 ]

* 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 [ 23012-14-8 ]

[ 23012-14-8 ] 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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