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Revision as of 13:38, 6 December 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{drugbox}} taken from revid 447547117 of page Sanguinarine for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CAS_number').← Previous edit Revision as of 13:39, 6 December 2011 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,084 edits Saving copy of the {{chembox}} taken from revid 421120630 of page Santonic_acid for the Chem/Drugbox validation project (updated: '').Next edit →
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{{ambox | text = This page contains a copy of the infobox ({{tl|drugbox}}) taken from revid of page ] with values updated to verified values.}} {{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}}
{{Drugbox {{chembox
| verifiedrevid = 444095870 | verifiedrevid = 401049719
|ImageFileL1=Santonic-acid-2D-skeletal.png
| IUPAC_name = 13-Methyl-benzodioxolo-1,3-dioxolophenanthridinium
|ImageSizeL1=150px
| image = sanguinarine structure.png
|ImageFileR1 = Santonic-acid-from-xtal-3D-balls.png

|ImageSizeR1=150px
<!--Clinical data-->
|IUPACName= (−)-2,3,3a,4,5,6,7,7a-octahydro-α,3a,5-trimethyl-6,8-dioxo-1,4-methano-1''H''-indene-1-acetic acid
| tradename =
|OtherNames=
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
|Section1={{Chembox Identifiers
| pregnancy_US = <!-- A / B / C / D / X -->
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| pregnancy_category =
⚫ | ChemSpiderID = 249878
| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
| InChI = 1/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
| InChIKey = UNPYYTKZOHYHMZ-UHFFFAOYAW
| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C -->
| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
| legal_status =
| routes_of_administration =

<!--Pharmacokinetic data-->
| bioavailability =
| protein_bound =
| metabolism =
| elimination_half-life =
| excretion =

<!--Identifiers-->
| CAS_number = <!-- blanked - oldvalue: 2447-54-3 -->
| ATC_prefix = none
| ATC_suffix =
| ChEMBL = 417799
⚫ | PubChem = 5154
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank =
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 4970
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = AV9VK043SS
| ChEBI_Ref = {{ebicite|correct|EBI}}
| ChEBI = 17183

<!--Chemical data-->
| C=20 | H=14 | N=1 | O=4
| molecular_weight = 332.09
| smiles = O1c3c(OC1)c2c(c5c(c2cc3)ccc6cc4OCOc4cc56)C
| InChI = 1/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
| InChIKey = INVGWHRKADIJHF-UHFFFAOYAZ
| StdInChI_Ref = {{stdinchicite|correct|chemspider}} | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 | StdInChI = 1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = INVGWHRKADIJHF-UHFFFAOYSA-N | StdInChIKey = UNPYYTKZOHYHMZ-UHFFFAOYSA-N
| CASNo=
⚫ | PubChem = 283654
| SMILES = O=C(O)C(C31C(=O)C2C(C(=O)CC1C2(CC3)C)C)C
}}
|Section2={{Chembox Properties
| Formula= C<sub>15</sub>H<sub>20</sub>O<sub>4</sub>
| MolarMass= 264.32 g mol<sup>−1</sup>
| Appearance=
| Density= 1.184 g cm<sup>−3</sup><ref name="Brunskill">{{ cite journal | journal = Acta Cryst. | volume = C55 | issue = 4 | month = April | year = 1999 | pages = 566–568 | doi = 10.1107/S0108270198014231 | title = Santonic acid: catemeric hydrogen bonding in a γ,ε-diketo carboxylic acid | author = A. P. J. Brunskill, H. W. Thompson and R. A. Lalancette }}</ref>
| MeltingPt=173 °C<ref name="Brunskill" />
| BoilingPt=
| Solubility=
}}
|Section3={{Chembox Hazards
| MainHazards=
| FlashPt=
| Autoignition=
}}
}} }}

Revision as of 13:39, 6 December 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 421120630 of page Santonic_acid with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name (−)-2,3,3a,4,5,6,7,7a-octahydro-α,3a,5-trimethyl-6,8-dioxo-1,4-methano-1H-indene-1-acetic acid
Identifiers
3D model (JSmol)
ChemSpider
PubChem CID
InChI
  • InChI=1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)Key: UNPYYTKZOHYHMZ-UHFFFAOYSA-N
  • InChI=1/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)Key: UNPYYTKZOHYHMZ-UHFFFAOYAW
SMILES
  • O=C(O)C(C31C(=O)C2C(C(=O)CC1C2(CC3)C)C)C
Properties
Chemical formula C15H20O4
Molar mass 264.32 g mol
Density 1.184 g cm
Melting point 173 °C
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
  1. ^ A. P. J. Brunskill, H. W. Thompson and R. A. Lalancette (1999). "Santonic acid: catemeric hydrogen bonding in a γ,ε-diketo carboxylic acid". Acta Cryst. C55 (4): 566–568. doi:10.1107/S0108270198014231. {{cite journal}}: Unknown parameter |month= ignored (help)
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