Pentanedioic acid, 2-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1)
Basic information
- CAS
27280-85-9- Standard SMILES
Cc1ncc(CO)c(CO)c1O.O=C(O)CCC(=O)C(=O)O- InChIKey
MLAUVUHGQARGDU-UHFFFAOYSA-N- Molecular formula
- C13H17NO8
- Average molar mass
- 315.28 g/mol
- Monoisotopic mass
- 315.0954165
Overview
reduces pyruvic & lactic acid concentration in normal subjects after muscular exercise; structure
Names & identifiers
- Preferred name
- Pentanedioic acid, 2-oxo-, compd. with 5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1)
- IUPAC
- 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;2-oxopentanedioic acid
- English name
- 2-oxoglutaric acid, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)
- Molecular formula
- C8H11NO3.C5H6O5
- Molecular weight
- 315.276
Names & synonyms
27280-85-9ConductasePiriglutinepyridoxine oxogluratepyridoxine-alpha-ketoglutaratePyridoxol, 2-oxoglutarate (salt)68V67Y6Q3JPyridoxine-2-oxoglutaratePyridoxine alpha-oxoglutarate (1:1)2-oxo-5-hydroxycarbonylpentanoate pyridoxineRefChem:928795248-386-1
Show more names
VB6-AKGPyriglutinePyridoxine α-ketoglutarate(5-chloro-1-benzothiophen-2-yl)methylurea
(5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol 2-oxopentanedioatePyridoxine alpha-Ketoglutarate(5-Hydroxy-6-methylpyridine-3,4-diyl)-dimethanol 2-oxopentanedioate4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;2-oxopentanedioic acid2-oxoglutaric acid, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1EINECS 248-386-12-Oxoglutaric acid, compound with 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)UNII-68V67Y6Q3J
Database identifiers
- CAS
27280-85-9
Properties
Computed structural properties
- Topological polar surface area
- 165 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Melting point
- 120.5 · 120.5-121.5 °C
- storage temp.
- 2 · 2-8°C
- InChI
- InChI=1S/C8H11NO3.C5H6O5/c1-5-8(12)7(4-11)6(3-10)2-9-5;6-3(5(9)10)1-2-4(7)8/h2,10-12H,3-4H2,1H3;1-2H2,(H,7,8)(H,9,10)
- InChIKey
- MLAUVUHGQARGDU-UHFFFAOYSA-N
- SMILES
- C1(CO)=C(O)C(=NC=C1CO)C.C(CC(=O)O)C(=O)C(=O)O
- FDA UNII
- 68 V67Y6Q3J · 68V67Y6Q3J
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H319
- Precautionary statements
- 280 · P280-P305+P351+P338
- Toxicity
- 50 · mouse,LD50,intramuscular,2472mg/kg (2472mg/kg),British UK Patent Application. Vol. #2084018,
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- mouse,LD50,intramuscular,2472mg/kg (2472mg/kg),British UK Patent Application. Vol. #2084018,
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H319
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…