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[ CAS No. 615-94-1 ] {[proInfo.proName]}

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Chemical Structure| 615-94-1
Chemical Structure| 615-94-1
Structure of 615-94-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 615-94-1 ]

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Product Details of [ 615-94-1 ]

CAS No. :615-94-1 MDL No. :MFCD00001598
Formula : C6H4O4 Boiling Point : -
Linear Structure Formula :O2C6H2(OH)2 InChI Key :QFSYADJLNBHAKO-UHFFFAOYSA-N
M.W : 140.09 Pubchem ID :69213
Synonyms :

Calculated chemistry of [ 615-94-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.44
TPSA : 74.6 ?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) : -7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.71
Log Po/w (XLOGP3) : -0.26
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : -1.96
Log Po/w (SILICOS-IT) : -0.05
Consensus Log Po/w : -0.31

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.54
Solubility : 40.0 mg/ml ; 0.285 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 19.9 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.35
Solubility : 314.0 mg/ml ; 2.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.93

Safety of [ 615-94-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 615-94-1 ]

* 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 [ 615-94-1 ]

[ 615-94-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 615-94-1 ]
  • [ 7474-78-4 ]
  • 7,8-dihydroxy-phenazine-2-sulfonic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% In water;Reflux; Example 1 Synthesis and Characterization of 7,8-dihydroxy-phenazine-2-sulfonic acid (0105) 7,8-dihydroxy-phenazine-2-sulfonic acid (DHPS) was synthesized in one step from refluxing a mixture of <strong>[7474-78-4]3,4-diaminobenzene sulfonic acid</strong> and 2,5-dihydroxy-1 ,4-benzoquinone (see Scheme 1 supra). While both starting materials are available at modest prices from commercial suppliers, both are also derived in straightforward syntheses from the bulk commodity chemicals 1 ,2-phenylenediamine and 1 ,4- dihydroxybenzene, respectively, making the reported material scalable at low cost. A round bottomed flask was filled with 130 ml_ of water and began warming to 105 °C in an oil bath. While warming, solid 2,5- dihydroxy-1 ,4-benzoquinone (8.278 g., 0.059 mol) was added to the reaction flask. Then, over a 5 minute period, solid <strong>[7474-78-4]3,4-diaminobenzenesulfonic acid</strong> (1 1 .106 g., 0.059 mol) was added to the reaction mixture. After refluxing overnight the reaction mixture was cooled to room temperature, diluted with 150 ml_ of acetone, and then filtered to yield a gold solid which was washed with water and then acetone. The solid was dried under vacuum for 6 days to yield the product (17.063 g., 99percent). 1 H-NMR (500 MHz, DMSO-afe) delta: 8.25 (s, 1 H), 8.09 (d, J = 8.5 Hz, 1 H), 8.01 (d, J = 8.5 Hz, 1 H), 7.33 (s, 1 H), 7.32 (s, 1 H). The acidic proton could not be located due to exchange with residual water in the DMSO-afe. 13C-NMR (125 MHz, DMSO-afe): 156.2, 155.6, 148.8, 141 .0, 140.1 , 138.5, 137.0, 127.5, 126.8, 1 21 .9, 1 06.0, 105.2. MS (ES ) m/z: 291 (M - H)-. UV-vis (1 M NaOH) lambda (epsilon / M-1 cm 1): 267 (48900), 297 (31800), 434 (231 00).
  • 2
  • [ 7749-47-5 ]
  • [ 615-94-1 ]
  • [(AMMP)2(DHBQ)] [ No CAS ]
YieldReaction ConditionsOperation in experiment
In methanol; for 0.5h; The solid HB-CTcomplex was prepared by dissolving equimolar amounts(0.5 mmol) of AMMP and DHBQ in MeOH (25 mL). theAMMP solution was added to the DHBQ solution, and themixture was stirred for 30 min. then, the solvent wasallowed to evaporate at room temperature. the HB-CTcomplex was obtained as a dark-pink solid product, whichwas Dltered and washed with MeOH. 'e CHN contents andphysical data of the solid complex are given in Table 1, wherethe analytical calculations confirmed that the HB-CTcomplex was formed as [(AMMP)2(DHBQ)].
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