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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 SUPPLIERS

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[{"dataSource":"API Export","activeIngredients":"","year":"2022","qtr":"Q3","strtotime":1659378600,"product":"OTHER ORGANIC COMPOUNDS - COFFEE EXTRACT","address":"SETHNA BUILDING 4TH FLOOR 55,MAHAR SHI KARVE ROAD MARINE LINE","city":"MUMBAI,MAHARASHTRA","supplier":"MEGAFINE PHARMA (P) LIMITED","supplierCountry":"INDIA","foreign_port":"PASIR GUDANG","customer":"TO THE ORDER OF","customerCountry":"MALAYSIA","quantity":"500.00","actualQuantity":"500","unit":"KGS","unitRateFc":"42","totalValueFC":"17959.7","currency":"USD","unitRateINR":2858,"date":"02-Aug-2022","totalValueINR":"1429000","totalValueInUsd":"17959.7","indian_port":"JNPT","hs_no":"29393000","bill_no":"3253329","productDescription":"API","marketType":"LESS REGULATED MARKET","country":"MALAYSIA","selfForZScoreResived":"Pharma Grade","supplierPort":"JNPT","supplierAddress":"SETHNA BUILDING 4TH FLOOR 55,MAHAR SHI KARVE ROAD MARINE LINE, MUMBAI,MAHARASHTRA","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":""}]
02-Aug-2022
20-Sep-2024
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