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Merck
CN

91890

Supelco

Trigonelline hydrochloride

≥98.0% (AT)

Synonym(s):

1-Methylpyridinium-3-carboxylate hydrochloride, N-Methylnicotinic acid betaine hydrochloride

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About This Item

Empirical Formula (Hill Notation):
C7H7NO2 · HCl
CAS Number:
6138-41-6
Molecular Weight:
173.60
Beilstein:
3734169
EC Number:
228-119-5
MDL number:
MFCD00077250
UNSPSC Code:
12352200
PubChem Substance ID:
329770093

Key Documents

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Assay

≥98.0% (AT)

form

powder or crystals

mp

~260 °C (dec.)

SMILES string

[Na+].[Na+].[Na+].[Na+].Oc1c(\N=N\c2ccc(cc2S([O-])(=O)=O)\N=N\c3ccc(cc3)S([O-])(=O)=O)c4ccc(cc4cc1S([O-])(=O)=O)S([O-])(=O)=O
[Cl-].C[n+]1cccc(c1)C(O)=O

InChI

1S/C7H7NO2.ClH/c1-8-4-2-3-6(5-8)7(9)10;/h2-5H,1H3;1H

InChI key

TZSYLWAXZMNUJB-UHFFFAOYSA-N

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Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
BCBZ3286
BCBV0631
BCBS1531V
BCBQ3758V

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Joseph L McClay et al.
Journal of proteome research, 9(6), 3083-3090 (2010-04-23)
Chronic obstructive pulmonary disease (COPD), characterized by chronic airflow limitation, is a serious public health concern. In this study, we used proton nuclear magnetic resonance ((1)H NMR) spectroscopy to identify and quantify metabolites associated with lung function in COPD. Plasma
Dayene do Carmo Carvalho et al.
Plant foods for human nutrition (Dordrecht, Netherlands), 66(2), 114-121 (2011-04-28)
Differentiation between organic and conventional coffee has increased due to the growing demand and high consumption of healthy foods that contain compounds with antioxidant potential, which have been associated with the reduction of chronic diseases. We used organic and conventional
A Arlt et al.
Oncogene, 32(40), 4825-4835 (2012-10-31)
Evidence accumulates that the transcription factor nuclear factor E2-related factor 2 (Nrf2) has an essential role in cancer development and chemoresistance, thus pointing to its potential as an anticancer target and undermining its suitability in chemoprevention. Through the induction of
Laura Sánchez-Hernández et al.
Journal of agricultural and food chemistry, 58(13), 7489-7496 (2010-06-17)
A capillary electrophoresis method with UV detection was developed for the first time for the determination of the pyridine betaine trigonelline (N-methylnicotinic acid) in seeds and vegetable oils. Analytical characteristics of the method showed its good performance in terms of
Delia-Irina Corol et al.
Journal of agricultural and food chemistry, 60(21), 5471-5481 (2012-05-09)
This study examined the environmental and genetic variation in methyl donor contents and compositions of 200 cereal genotypes. Glycine betaine, choline, and trigonelline contents were determined by (1)H NMR, and significant differences were observed between cereal types (G) and across
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