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[ CAS No. 501-30-4 ] {[proInfo.proName]}

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Chemical Structure| 501-30-4
Chemical Structure| 501-30-4
Structure of 501-30-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 501-30-4 ]

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Product Details of [ 501-30-4 ]

CAS No. :501-30-4 MDL No. :MFCD00006580
Formula : C6H6O4 Boiling Point : -
Linear Structure Formula :C5OH2(O)(OH)CH2OH InChI Key :BEJNERDRQOWKJM-UHFFFAOYSA-N
M.W : 142.11 Pubchem ID :3840
Synonyms :
NSC 1942
Chemical Name :5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one

Calculated chemistry of [ 501-30-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.13
TPSA : 70.67 ?2

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) : -7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : -0.64
Log Po/w (WLOGP) : -0.31
Log Po/w (MLOGP) : -1.69
Log Po/w (SILICOS-IT) : 0.74
Consensus Log Po/w : -0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.7
Solubility : 28.6 mg/ml ; 0.201 mol/l
Class : Very soluble
Log S (Ali) : -0.37
Solubility : 60.5 mg/ml ; 0.425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.17
Solubility : 9.72 mg/ml ; 0.0684 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.53

Safety of [ 501-30-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P280-P305+P351+P338-P405 UN#:N/A
Hazard Statements:H302-H351 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 501-30-4 ]

* 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 [ 501-30-4 ]

[ 501-30-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 501-30-4 ]
  • [ 62-53-3 ]
  • [ 70033-61-3 ]
YieldReaction ConditionsOperation in experiment
49% 5-Hydroxy-2-hydroxymethyl-1-phenyl-pyridin-4-one (214) (Looker, J. H.; Cliffton, M. D. Convenient preparative methods for N-aryl-γ-pyridones from γ-pyrones. J. Hetero. Chem. 1986, 23, 5). To a suspension of kojic acid (1.421 g, 10.00 mmol) in diluted hydrochloric acid (0.52 mL of concentrated hydrochloric acid diluted with 25 mL of water) was added aniline (1.40 mL, 15.4 mmol). The resulting mixture was heated under reflux for 20 h. The mixture, while warn (60 C.), was washed with dichloromethane two times and the organic phase was discarded. The aqueous phase was neutralized with solid sodium carbonate, upon which much off-white precipitate appeared. The mixture stood in a hood overnight. The crude product was isolated by filtration and purified by recrystallization with methanol to give a pale solid (1.064 g, 49%). Mp: 236-238 C. (lit.85 237-240 C.). 1H NMR (d6-DMSO): δ 4.20 (2H, s), 6.47 (1H, s), 7.35 (1H, s), 7.5-7.6 (5H, m). 13C NMR (d6-DMSO): δ 70.9, 102.5, 114.8, 118.2, 118.9, 130.5, 138.7, 146.7, 165.3, 179.5.
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