“Caffeine (data page)”的意思、由来-开放百科全书

词条

Caffeine (data page)

释义

References

This page provides supplementary chemical data on caffeine.

{{chembox
| verifiedrevid = 451998150
| Name = Chemical properties
| ImageFileL1 = Caffeine_3d_structure.png
| ImageFileR1= Caffeine-3D-vdW.png
| ImageNameL1 = Hybrid skeletal structure of the caffeine molecule
| IUPACName = 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione
3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
|Section1={{Chembox Identifiers
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 3G6A5W338E
| KEGG_Ref = {{keggcite|correct|kegg}}
| KEGG = D00528
| InChI = 1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
| PubChem = 2519
| ChEBI_Ref = {{ebicite|correct|EBI}}
| ChEBI = 27732
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 113
| IUPHAR_ligand = 407
| InChIKey = RYYVLZVUVIJVGH-UHFFFAOYAW
| SMILES1 = Cn1cnc2c1c(=O)n(c(=O)n2C)C
| StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = RYYVLZVUVIJVGH-UHFFFAOYSA-N
| CASNo = 58-08-2
| CASNo_Ref = {{cascite|correct|CAS}}
| EC_number = 200-362-1
| ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| ChemSpiderID = 2424
| SMILES = O=C2N(c1ncn(c1C(=O)N2C)C)C
| RTECS = EV6475000
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| DrugBank = DB00201
}}
|Section2={{Chembox Properties
| C=8 | H=10 | N=4 | O=2
| Appearance = Odorless, white needles or powder
| Density = 1.23 g/cm³, solid^[1]
| Solubility = 2.17 g/100 mL (25 °C)
18.0 g/100 mL (80 °C)
67.0 g/100 mL (100 °C)
| MeltingPt = {{convert|227|to|228|C|F K}} (anhydrous)
{{convert|234|to|235|C|F K}} (monohydrate)
| BoilingPtC = 178
| BoilingPt_notes = (sublimation)
| pKa = −0.13–1.22^[2]
| Dipole = 3.64 D (calculated)
}}
|Section7={{Chembox Hazards
| ExternalSDS = ICSC 0405
| EUClass = Harmful (Xn)
| RPhrases = {{R22}}
| SPhrases = {{S2}}
| NFPA-H = 2
| NFPA-F = 0
| NFPA-R = 0
| LD50 = 192 mg/kg (rat, oral)^[3]
}}
}}

References

1. ^Caffeine, International Occupational Safety and Health Information Centre (CIS)
2. ^This is the pK_a for protonated caffeine, given as a range of values included in {{cite book |title=Profiles of Drug Substances, Excipients and Related Methodology, volume 33: Critical Compilation of pK_a Values for Pharmaceutical Substances |author=Harry G. Brittain, Richard J. Prankerd |publisher=Academic Press |year=2007 |isbn=978-0-12-260833-9|url=https://books.google.com/books?id=D3vBu5Tx4XwC&pg=PT15&lpg=PT15}}
3. ^{{cite journal|title = Factors Affecting Caffeine Toxicity: A Review of the Literature|last = Peters|first = Josef M.|journal = The Journal of Clinical Pharmacology and the Journal of New Drugs|year = 1967|issue = 7|pages = 131–141|url = http://jcp.sagepub.com/cgi/reprint/7/3/131|access-date = 2011-09-25|archive-url = https://web.archive.org/web/20080610131732/http://jcp.sagepub.com/cgi/reprint/7/3/131#|archive-date = 2008-06-10|dead-url = yes|df = }}

1 : Chemical data pages

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