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Revision as of 17:56, 16 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 465212803 of page 3-Methyl-2-butanol for the Chem/Drugbox validation project (updated: 'CASNo').← Previous edit Latest revision as of 14:25, 29 January 2022 edit undo119.246.116.98 (talk)No edit summary 
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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|drugbox}}) taken from revid of page ] with values updated to verified values.}}
{{Chembox {{drugbox
| verifiedrevid = 477001424
| Verifiedfields = changed
| IUPAC_name = 2-Oxo-<small>L</small>-threo-hexono-1,4-lactone-2,3-enediol<br />''or''<br />(''R'')-3,4-dihydroxy-5-((''S'')- 1,2-dihydroxyethyl)furan-2(5''H'')-one
| Watchedfields = changed
| image = L-Ascorbic_acid.svg
| verifiedrevid = 413267059
| width = 200px
| Reference = <ref name = "hand" >{{Citation|last = Lide|first = David R.|year = 1998|title = Handbook of Chemistry and Physics|edition = 87|publication-place = Boca Raton, FL|publisher = CRC Press|isbn = 0849305942|pages = 3-374, 5-42, 8-102, 15-22}}</ref>
| ImageFile = 3-methylbutan-2-ol-2D-skeletal.png | image2 = Ascorbic-acid-from-xtal-1997-3D-balls.png
| width2 = 200px
| ImageFile_Ref = {{chemboximage|correct|??}}

| ImageSize = 100
<!--Clinical data-->
| ImageName = Skeletal formula of 3-methyl-2-butanol
| Drugs.com = {{drugs.com|MTM|vitamin_c}}
| IUPACName = 3-Methylbutan-2-ol<ref>{{Cite web|title = sec-Isoamyl alcohol - Compound Summary|url = http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=11732|work = PubChem Compound|publisher = National Center for Biotechnology Information|accessdate = 13 October 2011|location = USA|date = 26 March 2005}}</ref>
| licence_EU = <!-- EMEA requires brand name -->
| Section1 = {{Chembox Identifiers
| CASNo = <!-- blanked - oldvalue: 598-75-4 --> | licence_US = <!-- FDA may use generic name -->
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
| CASNo_Ref = {{cascite|changed|??}}
| pregnancy_US = <!-- A / B / C / D / X -->
| CASNo1 = 1572-93-6
| pregnancy_category = A
| CASNo1_Comment = <small>(''R'')</small>
| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
| CASNo2 = 1517-66-4
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
| CASNo2_Comment = <small>(''S'')</small>
| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C -->
| PubChem = 11732
| legal_US = <!-- OTC / Rx-only / Schedule I, II, III, IV, V -->
| PubChem_Ref = {{Pubchemcite|correct|pubchem}}
| legal_status = general public availability
| PubChem1 = 638099
| routes_of_administration = oral
| PubChem1_Ref = {{Pubchemcite|correct|pubchem}}

| PubChem1_Comment = <small>(''R'')</small>
<!--Pharmacokinetic data-->
| PubChem2 = 6999784
| bioavailability = rapid & complete
| PubChem2_Ref = {{Pubchemcite|correct|pubchem}}
| protein_bound = negligible
| PubChem2_Comment = <small>(''S'')</small>
| elimination_half-life = varies according to plasma concentration <!-- can be 30 min to weeks, depending on body stores -->
| ChemSpiderID = 11239
| excretion = renal
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}

| ChemSpiderID1 = 553660
<!--Identifiers-->
| ChemSpiderID1_Ref = {{chemspidercite|correct|chemspider}}
| CASNo_Ref = {{cascite|correct|CAS}}
| ChemSpiderID1_Comment = <small>(''R'')</small>
| CAS_number_Ref = {{cascite|correct|??}}
| ChemSpiderID2 = 5367305
| CAS_number = 50-81-7
| ChemSpiderID2_Ref = {{chemspidercite|correct|chemspider}}
| ATC_prefix = A
| ChemSpiderID2_Comment = <small>(''S'')</small>
| ATC_suffix = 11G
| UNII = 69C393R11Z
| UNII_Ref = {{fdacite|correct|FDA}} | ChEBI_Ref = {{ebicite|correct|EBI}}
| EINECS = 209-950-2 | ChEBI = 29073
| UNNumber = 1105 | PubChem = 5785
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| ChEMBL = 443470
| DrugBank = DB00126
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| SMILES = CC(C)C(C)O
| ChemSpiderID = 10189562
| StdInChI = 1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
| NIAID_ChemDB = 002072
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| UNII_Ref = {{fdacite|correct|FDA}}
| StdInChIKey = MXLMTQWGSQIYOW-UHFFFAOYSA-N
| UNII = PQ6CK8PD0R
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| KEGG_Ref = {{keggcite|correct|kegg}}
}}
| KEGG = D00018
| Section2 = {{Chembox Properties
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| C = 5
| H = 12 | ChEMBL = 196

| O = 1
<!--Chemical data-->
| ExactMass = 88.088815006 g mol<sup>-1</sup>
| chemical_formula =
| Appearance = Colorless liquid
| C=6 | H=7 | O=6
| Density = 818 mg cm<sup>-3</sup>
| molecular_weight = 176.12 g/]
| Solvent = ]
| smiles = C((1C(=C(C(=O)O1)O)O)O)O
| Solubility = 59 g dm<sup>-3</sup>
| InChI = 1/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
| SolubleOther = miscible
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| BoilingPtKL = 382
| StdInChI = 1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
| BoilingPtKH = 388
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| VaporPressure = 1.20 kPa
| StdInChIKey = CIWBSHSKHKDKBQ-JLAZNSOCSA-N
| LogP = 1.036
| synonyms = <small>L</small>-ascorbic acid
}}
| density = 1.694
| Section3 = {{Chembox Thermochemistry
| melting_point = 190
| DeltaHf = -371.3--368.5 kJ mol<sup>-1</sup>
| boiling_point = 553
| DeltaHc = -3.3157--3.3145 MJ mol<sup>-1</sup>
| HeatCapacity = 245.9 J K<sup>-1</sup> mol<sup>-1</sup>
}}
| Section4 = {{Chembox Hazards
| GHSPictograms = {{GHS flame}} {{GHS exclamation mark}}
| GHSSignalWord = '''WARNING'''
| HPhrases = {{H-phrases|226|332|335}}
| PPhrases = {{P-phrases|261}}
| EUClass = {{Hazchem Xn}}
| RPhrases = {{R10}}, {{R20}}, {{R37}}, {{R66}}
| SPhrases = {{S46}}
| NFPA-H = 1
| NFPA-F = 3
| NFPA-R = 0
| FlashPt = 34&nbsp;°C
}}
| Section5 = {{Chembox Related
| OtherCpds = ]
}}
}} }}

Latest revision as of 14:25, 29 January 2022

This page contains a copy of the infobox ({{drugbox}}) taken from revid 477243833 of page Vitamin_C with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Clinical data
Other namesL-ascorbic acid
AHFS/Drugs.comMultum Consumer Information
Pregnancy
category
  • A
Routes of
administration		oral
ATC code
Legal status
Legal status
  • general public availability
Pharmacokinetic data
Bioavailabilityrapid & complete
Protein bindingnegligible
Elimination half-lifevaries according to plasma concentration
Excretionrenal
Identifiers
IUPAC name
  • 2-Oxo-L-threo-hexono-1,4-lactone-2,3-enediol
    or
    (R)-3,4-dihydroxy-5-((S)- 1,2-dihydroxyethyl)furan-2(5H)-one
CAS Number
PubChem CID
DrugBank
ChemSpider
UNII
KEGG
ChEBI
ChEMBL
NIAID ChemDB
Chemical and physical data
FormulaC6H7O6
Molar mass176.12 g/mole g·mol
3D model (JSmol)
Density1.694 g/cm
Melting point190 °C (374 °F)
Boiling point553 °C (1,027 °F)
SMILES
  • C((1C(=C(C(=O)O1)O)O)O)O
InChI
  • InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1
  • Key:CIWBSHSKHKDKBQ-JLAZNSOCSA-N
  (verify)