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[ CAS No. 6153-39-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6153-39-5
Chemical Structure| 6153-39-5
Structure of 6153-39-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6153-39-5 ]

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Product Details of [ 6153-39-5 ]

CAS No. :6153-39-5 MDL No. :MFCD00149092
Formula : C7H10O3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NBKPNAMTHBIMLA-UHFFFAOYSA-N
M.W : 142.15 Pubchem ID :3083941
Synonyms :

Calculated chemistry of [ 6153-39-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 38.5
TPSA : 49.69 ?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 : Yes
Log Kp (skin permeation) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 0.27
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 0.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 1.97 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -1.74
Solubility : 2.61 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.65 mg/ml ; 0.0257 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6153-39-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6153-39-5 ]

* 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 [ 6153-39-5 ]

[ 6153-39-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 42899-76-3 ]
  • [ 6153-39-5 ]
  • [ 197960-44-4 ]
YieldReaction ConditionsOperation in experiment
58% In dichloromethane; sodium hydrogencarbonate; a 5-Methyl-3-(3-pyridinylsulfonyloxy)phenol A mixture of orcinol monohydrate (1.42 g, 0.01 mol) and 3-pyridylsulfonyl chloride hydrochloride (2.13 g, 0.01 mol), as prepared in J. Am. Chem. Soc., 114:4889 (1992), in saturated aqueous sodium bicarbonate (17.5 mL) and dichloromethane (50 mL) was stirred rapidly at ambient temperature for 2 days. The dichloromethane was separated and the aqueous layer was extracted with ethyl acetate (3*25 mL). The ethyl acetate and dichloromethane extracts were combined and washed with brine, dried over anhydrous sodium sulfate, and evaporated to dryness. The residue was recrystallized from ether and hexane, collected by filtration, and dried under high vacuum to give 1.54 g of a white solid (58percent yield). 1 H-NMR (300 MHz, CDCl3) delta 9.03 (d, 1H), 8.88 (dd, 1H), 8.16 (dt, 1H), 7.5 (m, 1H), 6.57 (d, 1H), 6.42 (s, 1H), 6.32 (t, 1H), 2.24 (s, 3H).
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