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[ CAS No. 488-17-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 488-17-5
Chemical Structure| 488-17-5
Structure of 488-17-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 488-17-5 ]

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Product Details of [ 488-17-5 ]

CAS No. :488-17-5 MDL No. :MFCD00016435
Formula : C7H8O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :PGSWEKYNAOWQDF-UHFFFAOYSA-N
M.W : 124.14 Pubchem ID :340
Synonyms :
Chemical Name :3-Methylbenzene-1,2-diol

Calculated chemistry of [ 488-17-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.45
TPSA : 40.46 ?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) : -5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.82
Log Po/w (WLOGP) : 1.41
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.35
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 0.699 mg/ml ; 0.00563 mol/l
Class : Soluble
Log S (Ali) : -2.29
Solubility : 0.637 mg/ml ; 0.00513 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.59
Solubility : 3.19 mg/ml ; 0.0257 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 488-17-5 ]

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

Application In Synthesis of [ 488-17-5 ]

* 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 [ 488-17-5 ]

[ 488-17-5 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2896-67-5 ]
  • [ 488-17-5 ]
YieldReaction ConditionsOperation in experiment
91.3% With hydrogen bromide; In water; at 85 - 90℃; for 6h; Preparation of 3-methylcatechol from 2-methoxy-6-methylcatechol:[00104] To a 250 ml of flask <strong>[2896-67-5]2-methoxy-6-methylphenol</strong> (5.0 g, 36.2 mmol) is charged along with 40 ml of a 48% aqueous hydrobromic acid solution. The mixture is heated to 85- 90 C for 6 hours. After cooling to room temperature, the mixture was extracted with ethyl acetate. The ethyl acetate extract is washed with water and brine, and then dried over magnesium sulfate. After filtration, the filtrate is concentrated, and dried in vacuo to yield 4.1 g (91.3%) of the product as a yellowish liquid. NMR: 6.71 (s, 3H), 5.20 (br.s, 2H), 2.25 (s, 3H).
  • 2
  • [ 488-17-5 ]
  • [ 74-88-4 ]
  • [ 18102-31-3 ]
  • [ 2896-67-5 ]
  • 3
  • [ 488-17-5 ]
  • [ 143809-21-6 ]
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