Basic information
- CAS
3222-47-7- Standard SMILES
Cc1ccc(C(=O)O)cn1- InChIKey
RZOKQIPOABEQAM-UHFFFAOYSA-N- Molecular formula
- C7H7NO2
- Average molar mass
- 137.14 g/mol
- Monoisotopic mass
- 137.04767846
Names & identifiers
- Preferred name
- 6-Methylnicotinic acid
- IUPAC
- 6-methylpyridine-3-carboxylic acid
- English name
- 6-Methylnicotinic acid
- Molecular formula
- C7H7NO2
- Molecular weight
- 137.14
Names & synonyms
6-Methylnicotinic acid6-Methylpyridine-3-carboxylic acid3-pyridinecarboxylic acid, 6-methyl-6-methyl-3-pyridinecarboxylic acidR3J3BUD68CDTXSID10185978NICOTINIC ACID, 6-METHYL-NSC 527351RefChem:105044DTXCID50108469670-942-0InChI=1/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10
Show more names
6-METHYLPYRIDINE-3-CARBOXYLATE6-Methylnicotinic2-Methylpyridine-5-carboxylic acid6-METHYLINDAN-1-ONETIMTEC-BB SBB006666RARECHEM AL BO 04186-Methylnicotic acidNiacin EP Impurity A
RZOKQIPOABEQAM-UHFFFAOYSA-N3222-47-76-methyl nicotinic acidMFCD000063416-MethylnicotinicacidNicotinic Acid EP Impurity A5-CARBOXY-2-METHYLPYRIDINE2,4-Bis(benzylamino)pyrimidine
Database identifiers
- CAS
3222-47-7- PubChem CID
- 137860
- DTXSID
DTXSID10185978- UNII
- R3J3BUD68C
- EC Number
- 670-942-0
- Nikkaji
- J308.152D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Melting point
- 210 · 210-213 °C (lit.)
- Boiling point
- 251.96 °C · 251.96°C (rough estimate)
- Density
- 1.2528 · 1.2528 (rough estimate)
- refractive index
- 1.503 · 1.5030 (estimate)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Powder, Crystals and/or Chunks
- pka
- 2.37 · 2.37±0.10(Predicted)
- color
- White to light yellow to beige
- Water Solubility
- Sparingly soluble in water.
- BRN
- 112049 · 112049
- InChI
- InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)
- InChIKey
- RZOKQIPOABEQAM-UHFFFAOYSA-N
- SMILES
- C1=NC(C)=CC=C1C(O)=O
- CAS DataBase Reference
- 3222 · 3222-47-7(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29333990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Description6-Methylnicotinic acid is a biochemical reagent that can be used as a pharmaceutical intermediate or raw material for organic synthesis. 6-Methylnicotinic acid is used as the starting material and 6-methylnicotine can be synthesized through four steps of esterification, condensation, ring-opening rearrangement, and reduction. As an alkaloid, 6-methylnicotine has similarities with nicotine, but slight changes in its molecular structure may lead to differences in its pharmacological effects and addictiveness. It may be used in products such as electronic cigarettes as a substitute or supplement for nicotine.
Uses6-Methylnicotinic acid is an intermediate of the drug etoricoxib (a non- steroidal anti-inflammatory drug for the treatment of arthritis and osteoarthritis). It is also used as organic intermediates.
UsesA degradation product of Nicotinic acid (N429250). An impurity of Nicotinic acid.
General DescriptionThe co-ordination complex of the formula [Ni(L1)2(H2O)4].4H2O where L1H = 6-methylpyridine-3-carboxylic acid was structurally charaterized using X-ray single crystal analysis.
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Related reactions
122 records
Compound notes
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