Misplaced Pages:WikiProject Chemicals/Chembox validation/VerifiedDataSandbox: Difference between revisions

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Revision as of 19:29, 16 February 2012 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 458843752 of page A-423,579 for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit		Revision as of 19:29, 16 February 2012 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 470417527 of page A-68930 for the Chem/Drugbox validation project (updated: 'ChEMBL', 'StdInChI', 'CASNo').Next edit →
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	{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) 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.}}
	{{Chembox		{{Chembox
	\| Verifiedfields = changed		\| Verifiedfields = changed
	\| Watchedfields = changed		\| Watchedfields = changed
	\| verifiedrevid = ~~456505338~~		\| verifiedrevid = 413287031
	\| ImageFile = A-~~423,579_structure~~.png		\| ImageFile = A-68930_structure.png
	\| ImageFile_Ref = {{chemboximage\|correct\|??}}		\| ImageFile_Ref = {{chemboximage\|correct\|??}}
	\| ImageSize = ~~244~~		\| ImageSize = 200px
	\| ImageName = Stereo, Kekulé, skeletal formula of A-~~423,579 (({}))~~		\| ImageName = Stereo, Kekulé skeletal formula of A-68930
			\| IUPACName = (1''R'',3''S'')-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1''H''-isochromene-5,6-diol<ref>{{PubChem\|122324}}</ref>
	\| IUPACName = 4-(4-{3-propoxy}-3,5-difluorophenyl)benzonitrile{{Citation needed\|date = June 2011}}
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
		⚫	\| CASNo = <!-- blanked - oldvalue: 130465-45-1 -->
	\| CASNo_Ref = {{cascite\|changed\|??}}		\| CASNo_Ref = {{cascite\|changed\|??}}
			\| CASNo2 = 130465-39-3
⚫	\| CASNo = <!-- blanked - oldvalue: ~~461045~~-17-0 -->
			\| CASNo2_Ref = {{cascite\|correct\|}}
	\| PubChem1 = 22994515
			\| CASNo2_Comment = (])
	\| PubChem1_Ref = {{Pubchemcite\|correct\|pubchem}}
	\| PubChem = ~~11349657~~		\| PubChem = 122324
	\| PubChem_Comment = <small>(''R'')</small>
	\| PubChem_Ref = {{Pubchemcite\|correct\|pubchem}}		\| PubChem_Ref = {{Pubchemcite\|correct\|pubchem}}
	\| ~~ChemSpiderID1~~ = ~~13210784~~		\| ChemSpiderID = 109076
	\| ChemSpiderID1_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChemSpiderID = 9524593
	\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}		\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
			\| MeSHName = A+68930
	\| ChemSpiderID_Comment = <small>(''R'')</small>
	\| ChEMBL = ~~498228~~		\| ChEMBL = 86931
	\| ChEMBL_Ref = {{ebicite\|~~correct~~\|EBI}}		\| ChEMBL_Ref = {{ebicite\|changed\|EBI}}
			\| SMILES = Oc1c(O)ccc2c1C(O2CN)c3ccccc3
	\| SMILES1 = CN(C)C1CCN(CCCOc2c(F)cc(cc2F):c2ccc(cc2)C#N)C1
			\| StdInChI = 1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1
	\| SMILES = CN(C)C1CCN(CCCOC2=C(F)C=C(C=C2F)C2=CC=C(C=C2)C#N)C1
		⚫	\| StdInChI_Ref = {{stdinchicite\|changed\|chemspider}}
	\| StdInChI = 1S/C22H25F2N3O/c1-26(2)19-8-10-27(15-19)9-3-11-28-22-20(23)12-18(13-21(22)24)17-6-4-16(14-25)5-7-17/h4-7,12-13,19H,3,8-11,15H2,1-2H3/t19-/m1/s1
		⚫	\| StdInChIKey = SUHGRZPINGKYNV-GJZGRUSLSA-N
⚫	\| StdInChI_Ref = {{stdinchicite\|~~correct~~\|chemspider}}
⚫	\| StdInChIKey = ~~DJXFZKXYKKBTDR~~-~~LJQANCHMSA~~-N
	\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}		\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	}}		}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
	\| C=~~22\|N=3~~\|H=25\|O=1\|F=2		\| C=16\|H=17\|N=1\|O=3
	\| ~~MolarMass~~ = ~~385~~.~~4502~~ g mol<sup>-1</sup>		\| ExactMass = 271.120843415 g mol<sup>-1</sup>
			\| LogP = 1.175
	\| ExactMass = 385.196568847 g mol<sup>-1</sup>
			\| pKa = 9.491
			\| pKb = 4.506
	}}		}}
	}}		}}

Revision as of 19:29, 16 February 2012

This page contains a copy of the infobox ({{chembox}}) taken from revid 470417527 of page A-68930 with values updated to verified values.

WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names

IUPAC name (1R,3S)-1-(Aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
Identifiers
CAS Number	130465-39-3 (HCl)
3D model (JSmol)	Interactive image
ChEMBL	ChEMBL86931
ChemSpider	109076
MeSH	A+68930
PubChem CID	122324
InChI InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2/t14-,15-/m0/s1Key: SUHGRZPINGKYNV-GJZGRUSLSA-N
SMILES Oc1c(O)ccc2c1C(O2CN)c3ccccc3
Properties
Chemical formula	C₁₆H₁₇NO₃
Molar mass	271.316 g·mol
log P	1.175
Acidity (pK_a)	9.491
Basicity (pK_b)	4.506
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). N verify (what is ?) Infobox references

Tracking categories (test):

SizeSet

Chemical compound

CID 122324 from PubChem