5-Deoxypyridoxal
Basic information
- CAS
1849-49-6- Standard SMILES
Cc1cnc(C)c(O)c1C=O- InChIKey
SOYIPVHKLPDELX-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Overview
structure
Names & identifiers
- Preferred name
- 5-Deoxypyridoxal
- IUPAC
- 3-hydroxy-2,5-dimethylpyridine-4-carbaldehyde
- English name
- 3-Hydroxy-2,5-dimethylpyridine-4-carboxaldehyde
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
5-Deoxypyridoxal1849-49-65'-DeoxypyridoxalWG9ZA4DZU43-Hydroxy-2,5-dimethyl-4-pyridinecarboxaldehydeDTXSID90171672RefChem:102484DTXCID90941633-Hydroxy-2,5-dimethylisonicotinaldehyde3-hydroxy-2,5-dimethylpyridine-4-carbaldehyde3-Hydroxy-2,5-dimethylpyridine-4-carboxaldehydeUNII-WG9ZA4DZU4
Show more names
3-HYDROXY-2,5-DIMETH3-hydroxy-2,5-dimethyl-pyridine-4-carbaldehyde2-forMyl-5-hydroxy-3,6-diMethylpyridine-4-carboxylic acid3-HYDROXY-2,5-DIMETHYLPYRIDINE-4-CARBOXALDEHYDE ISO 9001：2015 REACH
CHEMBL346046SCHEMBL8265770SCHEMBL26649434AKOS0062945773-Hydroxy-2,5-dimethylisonicotinaldehyde #DB-0150784-Pyridinecarboxaldehyde, 3-hydroxy-2,5-dimethyl-
Database identifiers
- CAS
1849-49-6- PubChem CID
- 164889
- DTXSID
DTXSID90171672- ChEMBL
CHEMBL346046- UNII
- WG9ZA4DZU4
- Nikkaji
- J259.159F
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 149
Physicochemical properties
- Boiling point
- 318.9 · 318.9±37.0 °C(Predicted)
- Density
- 1.206 · 1.206±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 4.02 · 4.02±0.20(Predicted)
- FDA UNII
- 9 ZA4DZU4 · WG9ZA4DZU4
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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