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    Chemistry

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    Also known as: 84650-00-0, Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione, Coffee, coffea arabica, ext.
    Molecular Formula
    C25H28N6O7
    Molecular Weight
    524.5  g/mol
    InChI Key
    GCXWWLLWAMSGEL-UHFFFAOYSA-N
    Coffee extract
    1 2D Structure

    Coffee extract

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
    2.1.2 InChI
    InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
    2.1.3 InChI Key
    GCXWWLLWAMSGEL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84650-00-0

    2. Furan;1-methylpyridin-1-ium-3-carboxylate;pyridine-3-carboxylic Acid;1,3,7-trimethyl-4,5-dihydropurine-2,6-dione

    3. Coffee, Coffea Arabica, Ext.

    2.3 Create Date
    2006-06-06
    3 Chemical and Physical Properties
    Molecular Weight 524.5 g/mol
    Molecular Formula C25H28N6O7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count1
    Exact Mass524.20194725 g/mol
    Monoisotopic Mass524.20194725 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity594
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4

    API Reference Price

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    [{"dataSource":"API Export","activeIngredients":"","year":"2023","qtr":"Q1","strtotime":1678645800,"product":"COFFEE EXTRACT GREEN COFFEE EXTRACT","address":"74\/2B, MANANDAVADI ROAD,,SRIRAMPUR A","city":"MYSORE,KARNATAKA","supplier":"NATURAL AND ESSENTIAL OILS PRIVATE LIMITED","supplierCountry":"INDIA","foreign_port":"GENOA","customer":"HELLMANN WORLDWIDE LOGISTICS LTD","customerCountry":"ITALY","quantity":"1000.00","actualQuantity":"1000","unit":"KGS","unitRateFc":"16","totalValueFC":"15902.7","currency":"USD","unitRateINR":1308,"date":"13-Mar-2023","totalValueINR":"1308000","totalValueInUsd":"15902.7","indian_port":"BANGALORE ICD","hs_no":"29393000","bill_no":"8430606","productDescription":"API","marketType":"REGULATED MARKET","country":"ITALY","selfForZScoreResived":"Pharma Grade","supplierPort":"BANGALORE ICD","supplierAddress":"74\/2B, MANANDAVADI ROAD,,SRIRAMPUR A, MYSORE,KARNATAKA","customerAddress":""},{"dataSource":"API Export","activeIngredients":"","year":"2024","qtr":"Q3","strtotime":1726770600,"product":"GREEN COFFEE EXTRACT BATCH NO.NCE\/240901","address":"FLAT NO.99A, GROUND FLOOR POCKET-1 DILSHAD GARDEN","city":"DELHI","supplier":"SUNPURE EXTRACTS","supplierCountry":"INDIA","foreign_port":"COLOGNE","customer":"TO","customerCountry":"GERMANY","quantity":"50.00","actualQuantity":"50","unit":"KGS","unitRateFc":"61","totalValueFC":"2683.8","currency":"USD","unitRateINR":4498.1540000000005,"date":"20-Sep-2024","totalValueINR":"224907.7","totalValueInUsd":"2683.8","indian_port":"Delhi Air","hs_no":"29393000","bill_no":"4180634","productDescription":"API","marketType":"REGULATED MARKET","country":"GERMANY","selfForZScoreResived":"Pharma Grade","supplierPort":"Delhi Air","supplierAddress":"FLAT NO.99A, GROUND FLOOR POCKET-1 DILSHAD GARDEN, DELHI","customerAddress":""}]
    13-Mar-2023
    20-Sep-2024
    KGS
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    Average Price (USD/KGS)

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