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[ CAS No. 73476-30-9 ]

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3d Animation Molecule Structure of 73476-30-9
Chemical Structure| 73476-30-9
Chemical Structure| 73476-30-9
Structure of 73476-30-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 73476-30-9 ]

CAS No. :73476-30-9 MDL No. :MFCD01859979
Formula : C7H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :NDJXNNQYGYBVNQ-UHFFFAOYSA-N
M.W :139.15 g/mol Pubchem ID :7131914
Synonyms :

Calculated chemistry of [ 73476-30-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.62
TPSA : 42.23 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) : -6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.61 mg/ml ; 0.0259 mol/l
Class : Very soluble
Log S (Ali) : -1.39
Solubility : 5.63 mg/ml ; 0.0405 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.9
Solubility : 17.4 mg/ml ; 0.125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 73476-30-9 ]

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 [ 73476-30-9 ]

* 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.

  • Downstream synthetic route of [ 73476-30-9 ]
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