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Ligustrazine

PubChem CID: 14296

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Compound Synonyms 2,3,5,6-Tetramethylpyrazine, TETRAMETHYLPYRAZINE, 1124-11-4, Ligustrazine, Pyrazine, tetramethyl-, Bs factor, Tetrapyrazine, Tetramethylpyrazin, Chuanxiongzine, Liqustrazine, 2,3,5,6-Tetramethyl pyrazine, chuanxingzine, Ligustizine, FEMA No. 3237, Ligustrazin, 2,3,5,6,-Tetramethyl-1,4-pyrazine, EINECS 214-391-2, V80F4IA5XG, MFCD00006146, NSC 36080, NSC 46451, CHUANXIONGQIN, 2,3,5,6-Tetramethylpyrazine (natural), DTXSID6047070, FEMA 3237, Pyrazine, 2,3,5,6-tetramethyl-, NSC-36080, NSC-46451, LIGUSTRAZINE [WHO-DD], MLS000069594, 2,3,5,6-Tetramethyl-pyrazine, DTXCID4027070, CHEBI:133246, SMR000059042, 2,3,5,6-TETRAMETHYLPYRAZINE [FCC], 2,3,5,6-TETRAMETHYLPYRAZINE [FHFI], 2,5,6-Tetramethylpyrazine, TMPZ, tetramethyl pyrazine, UNII-V80F4IA5XG, Ligustrazine (Standard), Opera_ID_849, TMP?, SCHEMBL77624, CHEMBL303697, FINHMKGKINIASC-UHFFFAOYSA-, HY-N0264R, 2,3,5,6-Tetra-methyl-pyrazine, Pyrazine, 2,3,5,6-tetramethyl, GLXC-10218, HMS2235K03, HMS3371J08, HY-N0264, NSC36080, NSC46451, Tox21_302313, BBL012277, s3956, STL163591, 2,3,5,6-Tetramethylpyrazine, 98%, AKOS003398567, CCG-207974, CS-W023183, FT04172, NCGC00247063-01, NCGC00256097-01, AC-10515, AC-34076, AS-13206, SY011353, CAS-1124-11-4, DB-003786, NS00013238, T0972, 2,3,5,6-Tetramethylpyrazine, >=98%, FG, EN300-113945, F11202, 2,3,5,6-Tetramethylpyrazine, analytical standard, A802574, AC-907/25014219, 2,3,5,6-Tetramethylpyrazine, natural, >=98%, FG, BRD-K25691735-001-09-5, Q11319317, Z1741976694, 2,3,5,6-Tetramethylpyrazine, Vetec(TM) reagent grade, 98%, InChI=1/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3, 214-391-2
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Pyrazine and Piperazine alkaloids
Deep Smiles CcncC)cnc6C)))C
Heavy Atom Count 10.0
Classyfire Class Diazines
Description Tetramethylpyrazine is isolated from galbanum oil. It is found in french fries, bread, cooked meats, tea, cocoa, coffee, beer, spirits, peanuts, filberts, dairy products, orange bell pepper and soy products. Used as a fragrance and flavouring ingredient.
Scaffold Graph Node Level C1CNCCN1
Classyfire Subclass Pyrazines
Isotope Atom Count 0.0
Molecular Complexity 87.8
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., O95342, Q86VQ6, P0DTD1
Iupac Name 2,3,5,6-tetramethylpyrazine
Prediction Hob 1.0
Class Diazines
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.3
Superclass Organoheterocyclic compounds
Subclass Pyrazines
Gsk 4 400 Rule True
Molecular Formula C8H12N2
Scaffold Graph Node Bond Level c1cnccn1
Prediction Swissadme 0.0
Inchi Key FINHMKGKINIASC-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -0.926
Rotatable Bond Count 0.0
State Solid
Logd 1.472
Synonyms 2,3,5,6-Tetramethylpyrazine, Chuanxiongzine, FEMA 3237, Ligustizine, Ligustrazine, Tetramethylpyrazin, Tetrapyrazine, TMP?, 2,3,5,6,-Tetramethyl-1,4-pyrazine, FEMA no. 3237, Liqustrazine, TMP, TMPZ, Tetramethyl pyrazine, Tetramethylpyrazine hydrochloride, 2356-Tetramethyl-pyrazine, 2356-Tetramethylpyrazine, ligustrazine, tetramethylpyrazine
Esol Class Very soluble
Functional Groups cnc
Compound Name Ligustrazine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 136.1
Formal Charge 0.0
Monoisotopic Mass 136.1
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 136.19
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.9348275999999998
Inchi InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Smiles CC1=C(N=C(C(=N1)C)C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids, Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyrazines
Np Classifier Superclass Tetramate alkaloids, Peptide alkaloids