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[ CAS No. 245124-18-9 ] {[proInfo.proName]}

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Chemical Structure| 245124-18-9
Chemical Structure| 245124-18-9
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Product Details of [ 245124-18-9 ]

CAS No. :245124-18-9 MDL No. :N/A
Formula : C6H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :WCLKACFLUOXLDN-UHFFFAOYSA-N
M.W : 142.11 Pubchem ID :15882750
Synonyms :

Calculated chemistry of [ 245124-18-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.01
TPSA : 63.6 Ų

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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : -0.08
Log Po/w (WLOGP) : -0.62
Log Po/w (MLOGP) : -0.24
Log Po/w (SILICOS-IT) : 0.76
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.6
Solubility : 35.3 mg/ml ; 0.248 mol/l
Class : Very soluble
Log S (Ali) : -0.8
Solubility : 22.3 mg/ml ; 0.157 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 30.5 mg/ml ; 0.214 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.43

Safety of [ 245124-18-9 ]

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

Application In Synthesis of [ 245124-18-9 ]

* 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.

  • Upstream synthesis route of [ 245124-18-9 ]

[ 245124-18-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 98453-81-7 ]
  • [ 245124-18-9 ]
YieldReaction ConditionsOperation in experiment
26%
Stage #1: at 20℃; for 12 h;
Stage #2: With hydrogenchloride In water
2-Hydroxymethyl-3-methylmaleic anhydride
To 2-bromomethyl-3-methylmaleic anhydride (1.25 g, 6.10 mmol) was added 5 M aqueous sodium hydroxide solution (4 mL) at room temperature, and the mixture was stirred for 12 h.
The reaction mixture was adjusted to pH 1 with 5 M hydrochloric acid (5 mL), added with sodium chloride and extracted three times with ethyl acetate.
The combined organic layer was concentrated under reduced pressure, and the residue thus obtained was subjected to silica gel column chromatography (hexane-ethyl acetate 2:1) to give 227 mg of the title compound as oil (yield: 26percent).
1H NMR (CDCl3) δ 2.21 (t, J=1.1 Hz, 3H), 4.63 (q, J=1.1 Hz, 2H).
Reference: [1] Synthesis, 1999, # 8, p. 1306 - 1308
[2] Patent: US2008/90825, 2008, A1, . Location in patent: Page/Page column 27
[3] Patent: US2008/275057, 2008, A1, . Location in patent: Page/Page column 76
  • 2
  • [ 766-39-2 ]
  • [ 245124-18-9 ]
Reference: [1] Patent: US2008/275057, 2008, A1,
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