Trigonelline

• CAS: 535-83-1
• Catalog Number: ACM535831
• Category: Other Products
• Molecular Weight: 137.14
• Molecular Formula: C₇H₇NO₂
• Synonyms: Caffearine
• InChI: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
• InChI Key: WWNNZCOKKKDOPX-UHFFFAOYSA-N
• Melting Point: 260 °C
• Complexity: 130
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 137.047678466
• Heavy Atom Count: 10
• Hydrogen Bond Acceptor Count: 2
• Hydrogen Bond Donor Count: 0
• Monoisotopic Mass: 137.047678466
• Physical State: Powder
• Rotatable Bond Count: 0
• Topological Polar Surface Area: 44 Ų

Custom Q&A

What is the molecular formula of trigonelline?

The molecular formula of trigonelline is C7H7NO2.

What is the molecular weight of trigonelline?

The molecular weight of trigonelline is 137.14 g/mol.

What is the IUPAC name of trigonelline?

The IUPAC name of trigonelline is 1-methylpyridin-1-ium-3-carboxylate.

What is the InChIKey of trigonelline?

The InChIKey of trigonelline is WWNNZCOKKKDOPX-UHFFFAOYSA-N.

What is the Canonical SMILES of trigonelline?

The Canonical SMILES of trigonelline is C[N+]1=CC=CC(=C1)C(=O)[O-].

What is the CAS number of trigonelline?

The CAS number of trigonelline is 535-83-1.

How many hydrogen bond acceptor counts are there in trigonelline?

There are 2 hydrogen bond acceptor counts in trigonelline.

What is the exact mass of trigonelline?

The exact mass of trigonelline is 137.047678466 g/mol.

How many heavy atoms are present in trigonelline?

There are 10 heavy atoms present in trigonelline.

What is the topological polar surface area of trigonelline?

The topological polar surface area of trigonelline is 44 Å2.

Synthetic Use

Upstream Synthesis Route 1

• 75340-22-6

• 72450-90-9
• 535-83-1
• 32399-08-9
• 75340-21-5

Reference: [1] Tetrahedron, 1980, vol. 36, p. 785 - 789

Upstream Synthesis Route 2

• 59-67-6
• 74-88-4

• 535-83-1

Reference: [1]Heiduschka; Brueckner
[Journal fur praktische Chemie (Leipzig 1954), 1931, vol. <2> 130, p. 11,18]
[2]Moracci, F. Micheletti; Rienzo, B. Di; Tortorella, S.; Liberatore, F.
[Tetrahedron, 1980, vol. 36, p. 785 - 789]

Downstream Synthesis Route 1

• 535-83-1

• 6138-41-6

Reference: [1] Patent: US2008/221173, 2008, A1, . Location in patent: Page/Page column 6-7

Downstream Synthesis Route 2

• 64-18-6
• 590-29-4
• 535-83-1

• 694-55-3
• 626-67-5

Reference: [1]Lukes et al.
[Collection of Czechoslovak Chemical Communications, 1954, vol. 19, p. 949,951]

* For details of the synthesis route, please refer to the original source to ensure accuracy.