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[ CAS No. 4739-94-0 ] {[proInfo.proName]}

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Chemical Structure| 4739-94-0
Chemical Structure| 4739-94-0
Structure of 4739-94-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4739-94-0 ]

CAS No. :4739-94-0 MDL No. :MFCD01099774
Formula : C11H12O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DDIGEMWIKJMEIU-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :151226
Synonyms :

Calculated chemistry of [ 4739-94-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.02
TPSA : 44.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.47
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.593 mg/ml ; 0.00285 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.456 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.429 mg/ml ; 0.00206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.95

Safety of [ 4739-94-0 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4739-94-0 ]

* 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 [ 4739-94-0 ]

[ 4739-94-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4739-94-0 ]
  • [ 70918-54-6 ]
  • (R)-ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate [ No CAS ]
  • 2
  • [ 4739-94-0 ]
  • [ 70918-54-6 ]
YieldReaction ConditionsOperation in experiment
42% General procedure: Racemic methyl 1,4-benzodioxan-2-carboxylate 17a (50 mg), aqueous phosphate buffer (2.5 mL, 0.1 M, pH. 7.1), n-butanol (500 μl), and wet whole cells of Arthrobacter sp. lipase (100 mg) were shaken (320 rpm) continuously at 25 ± 1 C. After a certain degree of conversion (～42%) as indicated by chiral high performance liquid chromatography (HPLC), the reaction was terminated by adding ethyl acetate and centrifuging the mixture at 10,000-15,000 g to remove the enzyme and the suspended particles. The clear solution was decanted and the centrifuged mass was extracted separately with ethyl acetate (3 × 25 mL). The organic layers were combined, washed with water, and treated with 2 M NaOH solution to give (S)-2,3-hydrobenzo[1,4]dioxane-2-carboxylic acid as its salt. The salt was neutralized with dilute HCl to give enantiomerically pure (S)-2,3-dihydrobenzo[1,4]dioxane-2-carboxylic acid (yield 42%). ee = 99%; mp = 102-103 C; [α]D25=-61.0 (c 1, CHCl3); Abs, config. (S); {lit.23b [α]25D=-63.8(c 1, CHCl3); ee = 99.0%; mp 97.5 C}; HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 20.78 and t2 = 22.87 min}. The organic layer was dried and evaporated under reduced pressure to furnish the optically active unhydrolyzed ester. ee = 73%; mp = 58-61 C; [α]D25=+46.4(c 1, CHCl3) [lit.23b [α]D25=57.0 (c 1, CHCl3), mp 78.1]; Abs. config. (R); HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 31.74 and t2 = 33.34 min}. The enantiomerically pure ester with ee = 99%; mp = 73-76 C; [α]25D=+55.4 (c 1, CHCl3); Abs. config. (R); {lit.23b [α]D25=+57.0 (c 1, CHCl3); ee = 99.4%; mp 78.5 C}, was obtained in the case of hydrolysis with diisopropylether as the co-solvent (Table 2, entry 13).
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