Product Name

  • Name

    Trigonelline hydrochloride

  • EINECS 228-119-5
  • CAS No. 6138-41-6
  • Article Data2
  • CAS DataBase
  • Density
  • Solubility
  • Melting Point ~260 °C (dec.)
  • Formula C7H7NO2.HCl
  • Boiling Point
  • Molecular Weight 173.599
  • Flash Point
  • Transport Information
  • Appearance
  • Safety 22-24/25-36-26
  • Risk Codes 36/37/38
  • Molecular Structure Molecular Structure of 6138-41-6 (Trigonelline hydrochloride)
  • Hazard Symbols IrritantXi
  • Synonyms 3-Carboxy-1-methylpyridiniumchloride (7CI);Pyridinium, 3-carboxy-1-methyl-, chloride (8CI,9CI);Trigonelline, chloride (6CI);N-Methyl-3-carboxypyridinium chloride;Trigonelline hydrochloride;
  • PSA 44.01000
  • LogP -0.32340

Trigonelline hydrochloride Specification

The Trigonelline hydrochloride, with CAS registry number 6138-41-6, belongs to the following product categories: (1)Alkaloids; (2)Biochemistry; (3)Pyridine Alkaloids; (4)Pyridinium Compounds. It has the systematic name of 3-carboxy-1-methylpyridinium chloride. And the chemical formula of this chemical is C7H7NO2.HCl. What's more, its EINECS is 228-119-5.

Physical properties of Trigonelline hydrochloride: (1)ACD/LogP: -3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.31; (4)ACD/LogD (pH 7.4): -3.31; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 30.18 Å2.

When you are using this chemical, please be cautious about it as the following:
The Trigonelline hydrochloride irritates to eyes, respiratory system and skin, please do not breathe dust and avoid contact with skin and eyes. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: [Cl-].O=C(O)c1ccc[n+](c1)C
(2)InChI: InChI=1/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
(3)InChIKey: TZSYLWAXZMNUJB-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H
(5)Std. InChIKey: TZSYLWAXZMNUJB-UHFFFAOYSA-N

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