82-82-6
Product Name:
4-Pyridoxic acid
Formula:
C8H9NO4
Synonyms:
2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine;3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Melting Point | 247 - 248 °C |
| Collision Cross Section | 135.8 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 183.16 g/mol |
|---|---|
| XLogP3 | 0.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 2 |
| Exact Mass | 183.05315777 g/mol |
| Monoisotopic Mass | 183.05315777 g/mol |
| Topological Polar Surface Area | 90.6 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 197 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
4-pyridoxic acid is a methylpyridine that is 2-methylpyridine substituted by a hydroxy group at C-3, a carboxy group at C-4, and a hydroxymethyl group at C-5. It is the catabolic product of vitamin B6 and is excreted in the urine. It has a role as a mouse metabolite and a human urinary metabolite. It is a member of methylpyridines, a hydroxymethylpyridine, a monohydroxypyridine and a vitamin B6. It is functionally related to an isonicotinic acid. It is a conjugate acid of a 4-pyridoxate.