Basic information
- CAS
82647-26-5- Standard SMILES
O=c1cc(CO)oc(CN2CCCCC2)c1O- InChIKey
VRGCYEBOWZEYAK-UHFFFAOYSA-N- Molecular formula
- C12H17NO4
- Average molar mass
- 239.27 g/mol
- Monoisotopic mass
- 239.11575802
Names & identifiers
- Preferred name
- 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-one
- IUPAC
- 3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyran-4-one
- English name
- 4H-Pyran-4-one, 3-hydroxy-6-(hydroxymethyl)-2-(1-piperidinylmethyl)-
- Molecular formula
- C12H17NO4
- Molecular weight
- 239.27
Names & synonyms
82647-26-53-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)-4H-pyran-4-oneDTXSID10352163RefChem:279916DTXCID403032294H-Pyran-4-one, 3-hydroxy-6-(hydroxymethyl)-2-(1-piperidinylmethyl)-3-hydroxy-6-(hydroxymethyl)-2-[(piperidin-1-yl)methyl]-4H-pyran-4-oneF0499-0033IFLab1_0017933-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyran-4-oneOprea1_438172HMS1417B11
Show more names
KUC108695NSMSSF-0057640STK611966AKOS000808272SDCCGMLS-0065450.P001KSC-11-266-8ST50037434AS-871/42322491
Database identifiers
- CAS
82647-26-5- PubChem CID
- 720495
- DTXSID
DTXSID10352163- Nikkaji
- J2.820.384E
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 70 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 367
Physicochemical properties
- Melting point
- 167 °C · 167 °C
- Boiling point
- 447.8 · 447.8±45.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- 7.03 · 7.03±0.10(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
IFLAB-BB[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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